Name: kjappelbaum/chemnlp-chem-caption
Creator: kjappelbaum
Published: 2023-11-07 20:41:25
License: 暂无描述

下载链接：

https://hf-mirror.com/datasets/kjappelbaum/chemnlp-chem-caption

下载链接

链接失效反馈

官方服务：

资源简介：

--- dataset_info: - config_name: default features: - name: representation dtype: string - name: representation_type dtype: string - name: prompt_template dtype: string - name: completion_template dtype: string - name: completion dtype: string - name: completion_names dtype: string - name: completion_labels dtype: string - name: constraint dtype: string - name: filled_prompt dtype: string - name: filled_completion dtype: string splits: - name: train num_bytes: 206763010 num_examples: 323500 download_size: 15384432 dataset_size: 206763010 - config_name: rdkit_feat features: - name: representation_type dtype: string - name: num_valence_electrons dtype: int64 - name: rotable_proportion dtype: float64 - name: non_rotable_proportion dtype: float64 - name: num_unspecified_bond dtype: float64 - name: num_single_bonds dtype: float64 - name: num_double_bonds dtype: float64 - name: num_triple_bonds dtype: float64 - name: num_quadruple_bonds dtype: float64 - name: num_quintuple_bonds dtype: float64 - name: num_hextuple_bonds dtype: float64 - name: num_oneandahalf_bonds dtype: float64 - name: num_twoandahalf_bonds dtype: float64 - name: num_threeandahalf_bonds dtype: float64 - name: num_fourandahalf_bonds dtype: float64 - name: num_fiveandahalf_bonds dtype: float64 - name: num_aromatic_bonds dtype: float64 - name: num_ionic_bonds dtype: float64 - name: num_hydrogen_bonds dtype: float64 - name: num_threecenter_bonds dtype: float64 - name: num_dativeone_bonds dtype: float64 - name: num_dative_bonds dtype: float64 - name: num_other_bonds dtype: float64 - name: num_zero_bonds dtype: float64 - name: num_bonds dtype: int64 - name: molecular_formula dtype: string - name: monoisotopic_molecular_mass dtype: float64 - name: num_carbon_atoms dtype: int64 - name: num_hydrogen_atoms dtype: int64 - name: num_nitrogen_atoms dtype: int64 - name: num_oxygen_atoms dtype: int64 - name: carbon_mass dtype: float64 - name: hydrogen_mass dtype: float64 - name: nitrogen_mass dtype: float64 - name: oxygen_mass dtype: float64 - name: num_hydrogen_bond_acceptors dtype: int64 - name: num_hydrogen_bond_donors dtype: int64 - name: num_lipinski_violations dtype: int64 - name: inertial_shape_factor dtype: float64 - name: eccentricity dtype: float64 - name: asphericity dtype: float64 - name: npr1_value dtype: float64 - name: npr2_value dtype: float64 - name: pmi1_value dtype: float64 - name: pmi2_value dtype: float64 - name: pmi3_value dtype: float64 - name: num_chiral_centers dtype: int64 - name: representation dtype: string - name: __index_level_0__ dtype: int64 splits: - name: train num_bytes: 41660808 num_examples: 82337 download_size: 16423699 dataset_size: 41660808 - config_name: rdkit_feat_0 features: - name: tert-butyloxycarbonyl_count dtype: int64 - name: representation_type dtype: string - name: trityl_count dtype: int64 - name: 3,5-dimethoxyphenylisoproxycarbonyl_count dtype: int64 - name: 2-(4-biphenyl)isopropoxycarbonyl_count dtype: int64 - name: 2-nitrophenylsulfenyl_count dtype: int64 - name: boc_count dtype: int64 - name: trt_count dtype: int64 - name: ddz_count dtype: int64 - name: bpoc_count dtype: int64 - name: nps_count dtype: int64 - name: 9-fluorenylmethoxycarbonyl_count dtype: int64 - name: 2-(4-nitrophenylsulfonyl)ethoxycarbonyl_count dtype: int64 - name: (1,1-dioxobenzo[b]thiophene-2-yl)methyloxycarbonyl_count dtype: int64 - name: (1,1-dioxonaptho[1,2-b]thiophene-2-yl)methyloxycarbonyl_count dtype: int64 - name: 1-(4,4-dimethyl-2,6-dioxocyclohex-1-ylidene)-3-methylbutyl_count dtype: int64 - name: 2,7-di-tert-butyl-fmoc_count dtype: int64 - name: 2-fluoro-fmoc_count dtype: int64 - name: 2-monoisooctyl-fmoc_count dtype: int64 - name: 2,7-diisooctyl-fmoc_count dtype: int64 - name: tetrachlorophthaloyl_count dtype: int64 - name: 2-[phenyl(methyl)sulfonio])ethyloxycarbonyltetrafluoroborate_count dtype: int64 - name: ethanesulfonylethoxycarbonyl_count dtype: int64 - name: 2-(4-sulfophenylsulfonyl)ethoxycarbonyl_count dtype: int64 - name: fmoc_count dtype: int64 - name: nsc_count dtype: int64 - name: bsmoc_count dtype: int64 - name: alpha-nsmoc_count dtype: int64 - name: ivdde_count dtype: int64 - name: fmoc*_count dtype: int64 - name: fmoc(fmoc(2f))_count dtype: int64 - name: mio-fmoc_count dtype: int64 - name: dio-fmoc_count dtype: int64 - name: tcp_count dtype: int64 - name: pms_count dtype: int64 - name: esc_count dtype: int64 - name: sps_count dtype: int64 - name: benzyloxycarbonyl_count dtype: int64 - name: allyloxycarbonyl_count dtype: int64 - name: o-nitrobenzenesulfonyl_count dtype: int64 - name: 2,4-dinitrobenzenesulfonyl_count dtype: int64 - name: benzothiazole-2-sulfonyl_count dtype: int64 - name: 2,2,2-trichloroethyloxycarbonyl_count dtype: int64 - name: dithiasuccinoyl_count dtype: int64 - name: p-nitrobenzyloxycarbonyl_count dtype: int64 - name: alpha-azidoacids_count dtype: int64 - name: proparglyoxycarbonyl_count dtype: int64 - name: o-nitrobenzylcarbonyl_count dtype: int64 - name: 4-nitroveratryloxycarbonyl_count dtype: int64 - name: 2-(2-nitrophenyl)propyloxycarbonyl_count dtype: int64 - name: 2-(3,4-methylenedioxy-6-nitrophenyl)propyloxycarbonyl_count dtype: int64 - name: 9-(4-bromophenyl)-9-fluorenyl_count dtype: int64 - name: azidomethoxycarbonyl_count dtype: int64 - name: hexafluoroacetone_count dtype: int64 - name: Z_count dtype: int64 - name: alloc_count dtype: int64 - name: o-nbs_count dtype: int64 - name: d-nbs_count dtype: int64 - name: bts_count dtype: int64 - name: troc_count dtype: int64 - name: dts_count dtype: int64 - name: pnz_count dtype: int64 - name: poc_count dtype: int64 - name: onz_count dtype: int64 - name: nvoc_count dtype: int64 - name: nppoc_count dtype: int64 - name: mnppoc_count dtype: int64 - name: brphf_count dtype: int64 - name: azoc_count dtype: int64 - name: hfa_count dtype: int64 - name: 2-chlorobenzyloxycarbonyl_count dtype: int64 - name: 4-methyltrityl_count dtype: int64 - name: cl-z_count dtype: int64 - name: mtt_count dtype: int64 - name: 1-(4,4-dimethyl-2,6-dioxocylohex-1-ylidene)-3-methylbutyl_count dtype: int64 - name: trifluoroacetyl_count dtype: int64 - name: 2-(methylsulfonyl)ethoxycarbonyl_count dtype: int64 - name: tfa_count dtype: int64 - name: msc_count dtype: int64 - name: phenyldisulphanylethyloxycarbonyl_count dtype: int64 - name: 2-pyridyldisulphanylethyloxycarbonyl_count dtype: int64 - name: phdec_count dtype: int64 - name: pydec_count dtype: int64 - name: tert-butyl_count dtype: int64 - name: 2-chlorotrityl_count dtype: int64 - name: 2-4-dimethyoxybenzyl_count dtype: int64 - name: 2-phenylisopropyl_count dtype: int64 - name: 5-phenyl-3,4-ethylenedioxythenyl_count dtype: int64 - name: bu_count dtype: int64 - name: 2-cl-trt_count dtype: int64 - name: dmb_count dtype: int64 - name: 2-ph-pr_count dtype: int64 - name: phenyl-edotn_count dtype: int64 - name: 9-fluorenylmethyl_count dtype: int64 - name: 4-(N-[1-(4,4-dimethyl-2,6-dioxocylocheylidene)-3-methylbutyl]-amino)benzyl_count dtype: int64 - name: methyl_count dtype: int64 - name: ethyl_count dtype: int64 - name: carbamoylmethyl_count dtype: int64 - name: fm_count dtype: int64 - name: dmab_count dtype: int64 - name: me_count dtype: int64 - name: et_count dtype: int64 - name: cam_count dtype: int64 - name: allyl_count dtype: int64 - name: benzyl_count dtype: int64 - name: phenacyl_count dtype: int64 - name: p-nitrobenzyl_count dtype: int64 - name: 2-trimethylsilyethyl_count dtype: int64 - name: (2-phenyl-2-trimethylsilyl)ethyl_count dtype: int64 - name: 2-(trimethylsilyl)isopropyl_count dtype: int64 - name: 2,2,2-trichloroethyl_count dtype: int64 - name: p-hydroxyphenacyl_count dtype: int64 - name: 4,5-dimethyoxy-2-nitrobenzyl_count dtype: int64 - name: 1,1-dimethylallyl_count dtype: int64 - name: pentaaminecobalt_III_count dtype: int64 - name: al_count dtype: int64 - name: bn_count dtype: int64 - name: pac_count dtype: int64 - name: pnb_count dtype: int64 - name: tmse_count dtype: int64 - name: ptmse_count dtype: int64 - name: tmsi_count dtype: int64 - name: tce_count dtype: int64 - name: php_count dtype: int64 - name: dmnb_count dtype: int64 - name: dma_count dtype: int64 - name: cyclohexyl_count dtype: int64 - name: b-menthyl_count dtype: int64 - name: b-3-methylpent-3-yl_count dtype: int64 - name: 4-(3,6,9-trioxadecyl)oxybenzyl_count dtype: int64 - name: chx_count dtype: int64 - name: men_count dtype: int64 - name: mpe_count dtype: int64 - name: tegbz_count dtype: int64 - name: 9-fluoroenylmethyl_count dtype: int64 - name: 4-(N-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methyl-butyl]-amino)benzyl_count dtype: int64 - name: trimethylsilylethyl_count dtype: int64 - name: 4,5-dimethoxy-2-nitrobenzyloxycarbonyl_count dtype: int64 - name: pseudoprolines_count dtype: int64 - name: 2-hydroxy-4-methoxybenzyl_count dtype: int64 - name: 2,4-dimethoxybenzyl_count dtype: int64 - name: 2,4,6-trimethoxybenzyl_count dtype: int64 - name: 1-methyl-3-indolylmethyl_count dtype: int64 - name: 3,4-ethylene-dioxy-2-thenyl_count dtype: int64 - name: hmb_count dtype: int64 - name: tmob_count dtype: int64 - name: mim_count dtype: int64 - name: edot_count dtype: int64 - name: 4-methoxy-2-nitro-benzyl_count dtype: int64 - name: (6-hydroxy-3-oxido-1,3-benz[d]oxathiol-5-yl)methyl_count dtype: int64 - name: 2-hydroxy-4-methoxy-5-(methylsulfinyl)benzyl_count dtype: int64 - name: n-boc-n-methyl[2-(methylamino)ethyl]carbamoyl-hmb_count dtype: int64 - name: 9-xanthenyl_count dtype: int64 - name: cyclopropyldimethylcarbinyl_count dtype: int64 - name: 4,4-dimethoxybenzhydryl_count dtype: int64 - name: xan_count dtype: int64 - name: cpd_count dtype: int64 - name: mbh_count dtype: int64 - name: p-toluenesulfonyl_count dtype: int64 - name: 2,2,5,7,8-pentamethylchroman-6-sulfonyl_count dtype: int64 - name: 2,2,4,6,7-pentamethyl-2,3-dihydrobenzofuran-5-sulfonyl_count dtype: int64 - name: mesityl-2-sulfonyl_count dtype: int64 - name: 4-methoxy-2,3,6-trimethylphenylsulfonyl_count dtype: int64 - name: 1,2-dimethylindole-3-sulfonyl_count dtype: int64 - name: w,w-bis-tert-butyloxycarbonyl_count dtype: int64 - name: 5-dibenzosuberenyl_count dtype: int64 - name: 5-dibenzosuberyl_count dtype: int64 - name: 2-methoxy-5-dibenzosuberyl_count dtype: int64 - name: nitro_count dtype: int64 - name: tos_count dtype: int64 - name: pmc_count dtype: int64 - name: pbf_count dtype: int64 - name: mts_count dtype: int64 - name: mtr_count dtype: int64 - name: mis_count dtype: int64 - name: bis-boc_count dtype: int64 - name: suben_count dtype: int64 - name: sub_count dtype: int64 - name: mesub_count dtype: int64 - name: no2_count dtype: int64 - name: w,w-bis-benzyloxycarbonyl_count dtype: int64 - name: w,w-bis-allyloxycarbonyl_count dtype: int64 - name: z-small_count dtype: int64 - name: p-methylbenzyl_count dtype: int64 - name: p-methoxybenzyl_count dtype: int64 - name: monomethoxytrityl_count dtype: int64 - name: trimethoxybenzyl_count dtype: int64 - name: 2,2,4,6,7-pentamethyl-5-dihydrobenzofuranylmethyl_count dtype: int64 - name: 1-adamantyl_count dtype: int64 - name: meb_count dtype: int64 - name: mob_count dtype: int64 - name: mmt_count dtype: int64 - name: pmbf_count dtype: int64 - name: 1-ada_count dtype: int64 - name: 2-(2,4-dinitrophenyl)ethyl_count dtype: int64 - name: 9-fluororenylmethoxycarbonyl_count dtype: int64 - name: dnpe_count dtype: int64 - name: acetamidomethyl_count dtype: int64 - name: phenylacetamidomethyl_count dtype: int64 - name: 5-tert-butylmercapto_count dtype: int64 - name: 3-nitro-2-pyridinesulfenyl_count dtype: int64 - name: 2-pyridinesulfenyl_count dtype: int64 - name: N-allyloxycarbonyl-N-[2,3,5,6-tetrafluoro-4-(phenylthio)phenyl]]aminomethyl_count dtype: int64 - name: o-nitrobenzyl_count dtype: int64 - name: 4-picolyl_count dtype: int64 - name: ninhydrin_count dtype: int64 - name: acm_count dtype: int64 - name: phacm_count dtype: int64 - name: sbu_count dtype: int64 - name: npys_count dtype: int64 - name: s-pyr_count dtype: int64 - name: fsam_count dtype: int64 - name: onb_count dtype: int64 - name: nin_count dtype: int64 - name: n-tosyl_count dtype: int64 - name: n-trityl_count dtype: int64 - name: n-monomethoxytrityl_count dtype: int64 - name: n-methyltrityl_count dtype: int64 - name: n-tert-butyloxycarbonyl_count dtype: int64 - name: n-2,4-dimethylpent-3-yloxycarbonyl_count dtype: int64 - name: n-benzyloxymethyl_count dtype: int64 - name: n-tert-butoxymethyl_count dtype: int64 - name: ntos_count dtype: int64 - name: ntrt_count dtype: int64 - name: nmtt_count dtype: int64 - name: nmmt_count dtype: int64 - name: nboc_count dtype: int64 - name: ndoc_count dtype: int64 - name: nbom_count dtype: int64 - name: nbum_count dtype: int64 - name: N-9-fluorenylmethoxycarbonyl_count dtype: int64 - name: N-2,6-dimethoxybenzoyl_count dtype: int64 - name: dmbz_count dtype: int64 - name: N-2,4-dinitrophenyl_count dtype: int64 - name: dnp_count dtype: int64 - name: cyclohexyl;_count dtype: int64 - name: tert-butyldimethylsilyl_count dtype: int64 - name: tbdms_count dtype: int64 - name: tert-butyldiphenylsilyl_count dtype: int64 - name: propargyloxycarbonyl_count dtype: int64 - name: tbdps_count dtype: int64 - name: 2,6-dichlorobenzyl_count dtype: int64 - name: 2-bromobenzyl_count dtype: int64 - name: 2-bromobenzyloxycarbonyl_count dtype: int64 - name: 3-pentyl_count dtype: int64 - name: dcb_count dtype: int64 - name: brbn_count dtype: int64 - name: brz_count dtype: int64 - name: pen_count dtype: int64 - name: tegb_count dtype: int64 - name: boc-n-methyl-n-[2-(methylamino)ethyl]carbamoyl_count dtype: int64 - name: boc-nmec_count dtype: int64 - name: formyl_count dtype: int64 - name: cyclohexyloxycarbonyl_count dtype: int64 - name: for_count dtype: int64 - name: hoc_count dtype: int64 - name: cyclopropane_count dtype: int64 - name: spiropentane_count dtype: int64 - name: cyclobutane_count dtype: int64 - name: cyclopentane_count dtype: int64 - name: furan_count dtype: int64 - name: thiophene_count dtype: int64 - name: pyrrole_count dtype: int64 - name: 2H-pyrrole_count dtype: int64 - name: 3H-pyrrole_count dtype: int64 - name: pyrazole_count dtype: int64 - name: 2H-imidazole_count dtype: int64 - name: 1,2,3-triazole_count dtype: int64 - name: 1,2,4-triazole_count dtype: int64 - name: 1,2-dithiole_count dtype: int64 - name: 1,3-dithiole_count dtype: int64 - name: 3H-1,2-oxathiole_count dtype: int64 - name: isoxazole_count dtype: int64 - name: oxazole_count dtype: int64 - name: thiazole_count dtype: int64 - name: isothiazole_count dtype: int64 - name: 1,2,3-oxadiazole_count dtype: int64 - name: 1,2,4-oxadiazole_count dtype: int64 - name: 1,2,5-oxadiazole_count dtype: int64 - name: 1,3,4-oxadiazole_count dtype: int64 - name: 1,2,3,4-oxatriazole_count dtype: int64 - name: 1,2,3,5-oxatriazole_count dtype: int64 - name: 3H-1,2,3-dioxazole_count dtype: int64 - name: 1,2,4-dioxazole_count dtype: int64 - name: 1,3,2-dioxazole_count dtype: int64 - name: 1,3,4-dioxazole_count dtype: int64 - name: 5H-1,2,5-oxathiazole_count dtype: int64 - name: 1,3-oxathiole_count dtype: int64 - name: benzene_count dtype: int64 - name: cyclohexane_count dtype: int64 - name: 2H-pyran_count dtype: int64 - name: 4H-pyran_count dtype: int64 - name: 2H-pyran-2-one_count dtype: int64 - name: 4H-pyran-4-one_count dtype: int64 - name: 1,2-dioxin_count dtype: int64 - name: 1,3-dioxin_count dtype: int64 - name: pyridine_count dtype: int64 - name: pyridazine_count dtype: int64 - name: pyrimidine_count dtype: int64 - name: pyrazine_count dtype: int64 - name: piperazine_count dtype: int64 - name: 1,3,5-triazine_count dtype: int64 - name: 1,2,4-triazine_count dtype: int64 - name: 1,2,3-triazine_count dtype: int64 - name: 4H-1,2-Oxazine_count dtype: int64 - name: 2H-1,3-Oxazine_count dtype: int64 - name: 6H-1,3-Oxazine_count dtype: int64 - name: 6H-1,2-Oxazine_count dtype: int64 - name: 1,4-Oxazine_count dtype: int64 - name: 2H-1,2-Oxazine_count dtype: int64 - name: 4H-1,4-Oxazine_count dtype: int64 - name: 1,2,5-Oxathiazine_count dtype: int64 - name: 1,2,6-Oxathiazine_count dtype: int64 - name: 1,2,4-Oxadiazine_count dtype: int64 - name: 1,3,5-Oxadiazine_count dtype: int64 - name: morpholine_count dtype: int64 - name: azepine_count dtype: int64 - name: oxepin_count dtype: int64 - name: thiepin_count dtype: int64 - name: 4H-1,2-diazepine_count dtype: int64 - name: indene_count dtype: int64 - name: 2H-indene_count dtype: int64 - name: benzofuran_count dtype: int64 - name: isobenzofuran_count dtype: int64 - name: benzo[b]thiophene_count dtype: int64 - name: benzo[c]thiophene_count dtype: int64 - name: indole_count dtype: int64 - name: 3H-indole_count dtype: int64 - name: 1H-indole_count dtype: int64 - name: cyclopenta[b]pyridine_count dtype: int64 - name: pyrano[3,4-b]-pyrrole_count dtype: int64 - name: indazole_count dtype: int64 - name: benzisoxazole_count dtype: int64 - name: benzoxazole_count dtype: int64 - name: 2,1-benzisoxazole_count dtype: int64 - name: naphthalene_count dtype: int64 - name: 1,2,3,4-tetrahydronaphthalene_count dtype: int64 - name: octahydronaphthalene_count dtype: int64 - name: 2H-1-benzopyran_count dtype: int64 - name: 2H-1-benzopyran-2-one_count dtype: int64 - name: 4H-1-benzopyran-4-one_count dtype: int64 - name: 1H-2-benzopyran-1-one_count dtype: int64 - name: 3H-2-benzopyran-1-one_count dtype: int64 - name: quinoline_count dtype: int64 - name: isoquinoline_count dtype: int64 - name: cinnoline_count dtype: int64 - name: quinazoline_count dtype: int64 - name: 1,8-napthyhridine_count dtype: int64 - name: 1,7-napththyridine_count dtype: int64 - name: 1,5-napththridine_count dtype: int64 - name: 1,6-napthyridine_count dtype: int64 - name: 2H-1,3-benzoxazine_count dtype: int64 - name: 2H-1,4-benzoxazine_count dtype: int64 - name: 1H-2,3-benzoxazine_count dtype: int64 - name: 4H-3,1-benzoxazine_count dtype: int64 - name: 2H-1,2-benzoxazine_count dtype: int64 - name: 4H-1,3-benzoxazine_count dtype: int64 - name: anthracene_count dtype: int64 - name: phenanthrene_count dtype: int64 - name: phenalene_count dtype: int64 - name: fluorene_count dtype: int64 - name: carbazole_count dtype: int64 - name: xanthene_count dtype: int64 - name: acridine_count dtype: int64 - name: norpinane_count dtype: int64 - name: 7H-purine_count dtype: int64 - name: steroid_ring_system_count dtype: int64 - name: imidazole_count dtype: int64 - name: thiazol-2-amine_count dtype: int64 - name: tetrazole_count dtype: int64 - name: cytosine_count dtype: int64 - name: adenine_count dtype: int64 - name: 5-methylindole_count dtype: int64 - name: isocaffeine_count dtype: int64 - name: tetrazolethiol_count dtype: int64 - name: 3-methylisoxazole_count dtype: int64 - name: 1-methylimidazole_count dtype: int64 - name: 2-methylimidazole_count dtype: int64 - name: guanine_count dtype: int64 - name: tosufloxacin_count dtype: int64 - name: acetamido_count dtype: int64 - name: acetoacetyl_count dtype: int64 - name: acetyl_count dtype: int64 - name: acryloyl_count dtype: int64 - name: alanyl_count dtype: int64 - name: beta-alanyl_count dtype: int64 - name: allylidene_count dtype: int64 - name: amidino_count dtype: int64 - name: amino_count dtype: int64 - name: amyl_count dtype: int64 - name: anilino_count dtype: int64 - name: anisidino_count dtype: int64 - name: anthranoyl_count dtype: int64 - name: arsino_count dtype: int64 - name: azelaoyl_count dtype: int64 - name: azido_count dtype: int64 - name: azo_count dtype: int64 - name: azoxy_count dtype: int64 - name: benzal_count dtype: int64 - name: benzamido_count dtype: int64 - name: benzhydrol_count dtype: int64 - name: benzoxy_count dtype: int64 - name: benzoyl_count dtype: int64 - name: benzylidene_count dtype: int64 - name: benzylidyne_count dtype: int64 - name: biphenylyl_count dtype: int64 - name: biphenylene_count dtype: int64 - name: butoxy_count dtype: int64 - name: sec-butoxy_count dtype: int64 - name: tert-butoxy_count dtype: int64 - name: butyl_count dtype: int64 - name: sec-butyl_count dtype: int64 - name: butyryl_count dtype: int64 - name: caproyl_count dtype: int64 - name: capryl_count dtype: int64 - name: capryloyl_count dtype: int64 - name: carbamido_count dtype: int64 - name: carbamoyl_count dtype: int64 - name: carbamyl_count dtype: int64 - name: carbazoyl_count dtype: int64 - name: carbethoxy_count dtype: int64 - name: carbonyl_count dtype: int64 - name: carboxy_count dtype: int64 - name: cetyl_count dtype: int64 - name: chloroformyl_count dtype: int64 - name: cinnamoyl_count dtype: int64 - name: cinnamyl_count dtype: int64 - name: cinnamylidene_count dtype: int64 - name: cresyl_count dtype: int64 - name: crotonoyl_count dtype: int64 - name: crotyl_count dtype: int64 - name: cyanamido_count dtype: int64 - name: cyanato_count dtype: int64 - name: cyano_count dtype: int64 - name: decanedioyl_count dtype: int64 - name: decanoyl_count dtype: int64 - name: diazo_count dtype: int64 - name: diazoamino_count dtype: int64 - name: disilanyl_count dtype: int64 - name: disiloxanyloxy_count dtype: int64 - name: disulfinyl_count dtype: int64 - name: dithio_count dtype: int64 - name: enanthoyl_count dtype: int64 - name: epoxy_count dtype: int64 - name: ethenyl_count dtype: int64 - name: ethynyl_count dtype: int64 - name: ethoxy_count dtype: int64 - name: ethylene_count dtype: int64 - name: ethylidene_count dtype: int64 - name: ethylthio_count dtype: int64 - name: formamido_count dtype: int64 - name: furmaroyl_count dtype: int64 - name: furfuryl_count dtype: int64 - name: furfurylidene_count dtype: int64 - name: glutamoyl_count dtype: int64 - name: glutaryl_count dtype: int64 - name: glycylamino_count dtype: int64 - name: glycoloyl_count dtype: int64 - name: glycyl_count dtype: int64 - name: glyoxyoyl_count dtype: int64 - name: guanidino_count dtype: int64 - name: guanyl_count dtype: int64 - name: heptadecanoyl_count dtype: int64 - name: heptanamido_count dtype: int64 - name: heptanoyl_count dtype: int64 - name: hexadecanoyl_count dtype: int64 - name: hexamethylene_count dtype: int64 - name: hexanedioyl_count dtype: int64 - name: hippuryl_count dtype: int64 - name: hydrazino_count dtype: int64 - name: hydrazo_count dtype: int64 - name: hydrocinnamoyl_count dtype: int64 - name: hydroperoxy_count dtype: int64 - name: hydroxyamino_count dtype: int64 - name: imino_count dtype: int64 - name: iodoso_count dtype: int64 - name: iodyl_count dtype: int64 - name: isoamyl_count dtype: int64 - name: isobutenyl_count dtype: int64 - name: isobutoxy_count dtype: int64 - name: isobutyl_count dtype: int64 - name: isobutylidene_count dtype: int64 - name: isobutyryl_count dtype: int64 - name: isocyanato_count dtype: int64 - name: isocyano_count dtype: int64 - name: isohexyl_count dtype: int64 - name: isoleucyl_count dtype: int64 - name: isonitroso_count dtype: int64 - name: isopentyl_count dtype: int64 - name: isopentylidene_count dtype: int64 - name: isopropenyl_count dtype: int64 - name: isopropoxy_count dtype: int64 - name: isopropyl_count dtype: int64 - name: isopropylidene_count dtype: int64 - name: isothiocynato_count dtype: int64 - name: isovaleryl_count dtype: int64 - name: lactoyl_count dtype: int64 - name: lauroyl_count dtype: int64 - name: lauryl_count dtype: int64 - name: leucyl_count dtype: int64 - name: levulinoyl_count dtype: int64 - name: malonyl_count dtype: int64 - name: mandeloyl_count dtype: int64 - name: mercapto_count dtype: int64 - name: mesityl_count dtype: int64 - name: methacryloyl_count dtype: int64 - name: methallyl_count dtype: int64 - name: methionyl_count dtype: int64 - name: methoxy_count dtype: int64 - name: methylene_count dtype: int64 - name: methylthio_count dtype: int64 - name: myristoyl_count dtype: int64 - name: myristyl_count dtype: int64 - name: naphthyl_count dtype: int64 - name: naphthylene_count dtype: int64 - name: neopentyl_count dtype: int64 - name: nitramino_count dtype: int64 - name: nitrosamino_count dtype: int64 - name: nitroso_count dtype: int64 - name: nonanoyl_count dtype: int64 - name: oleoyl_count dtype: int64 - name: oxalyl_count dtype: int64 - name: oxo_count dtype: int64 - name: palmitoyl_count dtype: int64 - name: pentamethylene_count dtype: int64 - name: pentyl_count dtype: int64 - name: tert-pentyl_count dtype: int64 - name: phenacylidene_count dtype: int64 - name: phenethyl_count dtype: int64 - name: phenoxy_count dtype: int64 - name: phenyl_count dtype: int64 - name: phenylene_count dtype: int64 - name: phosphino_count dtype: int64 - name: phosphinyl_count dtype: int64 - name: phospho_count dtype: int64 - name: phosphono_count dtype: int64 - name: phthaloyl_count dtype: int64 - name: picryl_count dtype: int64 - name: pimeloyl_count dtype: int64 - name: piperidino_count dtype: int64 - name: pivaloyl_count dtype: int64 - name: prenyl_count dtype: int64 - name: propargyl_count dtype: int64 - name: 1-propenyl_count dtype: int64 - name: 2-propenyl_count dtype: int64 - name: propionyl_count dtype: int64 - name: propoxy_count dtype: int64 - name: propyl_count dtype: int64 - name: propylidene_count dtype: int64 - name: pyrryl_count dtype: int64 - name: salicyloyl_count dtype: int64 - name: selenyl_count dtype: int64 - name: seryl_count dtype: int64 - name: siloxy_count dtype: int64 - name: silyl_count dtype: int64 - name: silyene_count dtype: int64 - name: sorboyl_count dtype: int64 - name: stearoyl_count dtype: int64 - name: stearyl_count dtype: int64 - name: styryl_count dtype: int64 - name: suberoyl_count dtype: int64 - name: succinyl_count dtype: int64 - name: sulfamino_count dtype: int64 - name: sulfamoyl_count dtype: int64 - name: sulfanilyl_count dtype: int64 - name: sulfeno_count dtype: int64 - name: sulfhydryl_count dtype: int64 - name: sulfinyl_count dtype: int64 - name: sulfo_count dtype: int64 - name: sulfonyl_count dtype: int64 - name: terephthaloyl_count dtype: int64 - name: tetramethylene_count dtype: int64 - name: thienyl_count dtype: int64 - name: thiocarbonyl_count dtype: int64 - name: thiocarboxy_count dtype: int64 - name: thiocyanato_count dtype: int64 - name: thionyl_count dtype: int64 - name: threonyl_count dtype: int64 - name: toluidino_count dtype: int64 - name: toluoyl_count dtype: int64 - name: tolyl_count dtype: int64 - name: alpha-tolyl_count dtype: int64 - name: tolylene_count dtype: int64 - name: tosyl_count dtype: int64 - name: triazano_count dtype: int64 - name: trimethylene_count dtype: int64 - name: valeryl_count dtype: int64 - name: valyl_count dtype: int64 - name: vinyl_count dtype: int64 - name: vinylidene_count dtype: int64 - name: xylidino_count dtype: int64 - name: xylyl_count dtype: int64 - name: xylylene_count dtype: int64 - name: propiolamide_count dtype: int64 - name: fumarate ester_count dtype: int64 - name: allenamide_count dtype: int64 - name: propiolonitrile_count dtype: int64 - name: propargylamide_count dtype: int64 - name: arylsulfonyl bicyclobutane_count dtype: int64 - name: haloalkane_count dtype: int64 - name: alpha-halomethyl_count dtype: int64 - name: alpha-haloamide_count dtype: int64 - name: alpha-haloester_count dtype: int64 - name: epoxide_count dtype: int64 - name: aziridine_count dtype: int64 - name: nitroalkane_count dtype: int64 - name: acrylamide_count dtype: int64 - name: cyanoenone_count dtype: int64 - name: aldehyde_count dtype: int64 - name: ketone_count dtype: int64 - name: nitrile_count dtype: int64 - name: cyanamide_count dtype: int64 - name: isothicyanate_count dtype: int64 - name: sulfone_count dtype: int64 - name: sulfonyl fluoride_count dtype: int64 - name: sulfonimidoyl fluoride_count dtype: int64 - name: aryl fluorosulfate_count dtype: int64 - name: ester_count dtype: int64 - name: sulfonamide_count dtype: int64 - name: 2-carbonyl arylboronic acid_count dtype: int64 - name: n-methyl isoxazolium_count dtype: int64 - name: oxaziridine_count dtype: int64 - name: carboxyl_count dtype: int64 - name: ether_count dtype: int64 - name: alkanol_count dtype: int64 - name: thiol_count dtype: int64 - name: halogen_count dtype: int64 - name: amine_count dtype: int64 - name: amide_count dtype: int64 - name: num_valence_electrons dtype: int64 - name: rotable_proportion dtype: float64 - name: non_rotable_proportion dtype: float64 - name: num_unspecified_bond dtype: float64 - name: num_single_bonds dtype: float64 - name: num_double_bonds dtype: float64 - name: num_triple_bonds dtype: float64 - name: num_quadruple_bonds dtype: float64 - name: num_quintuple_bonds dtype: float64 - name: num_hextuple_bonds dtype: float64 - name: num_oneandahalf_bonds dtype: float64 - name: num_twoandahalf_bonds dtype: float64 - name: num_threeandahalf_bonds dtype: float64 - name: num_fourandahalf_bonds dtype: float64 - name: num_fiveandahalf_bonds dtype: float64 - name: num_aromatic_bonds dtype: float64 - name: num_ionic_bonds dtype: float64 - name: num_hydrogen_bonds dtype: float64 - name: num_threecenter_bonds dtype: float64 - name: num_dativeone_bonds dtype: float64 - name: num_dative_bonds dtype: float64 - name: num_other_bonds dtype: float64 - name: num_zero_bonds dtype: float64 - name: num_bonds dtype: int64 - name: molecular_formula dtype: string - name: monoisotopic_molecular_mass dtype: float64 - name: carbon_mass dtype: float64 - name: hydrogen_mass dtype: float64 - name: nitrogen_mass dtype: float64 - name: oxygen_mass dtype: float64 - name: num_carbon_atoms dtype: int64 - name: num_hydrogen_atoms dtype: int64 - name: num_nitrogen_atoms dtype: int64 - name: num_oxygen_atoms dtype: int64 - name: num_hydrogen_bond_acceptors dtype: int64 - name: num_hydrogen_bond_donors dtype: int64 - name: num_lipinski_violations dtype: int64 - name: inertial_shape_factor dtype: float64 - name: eccentricity dtype: float64 - name: asphericity dtype: float64 - name: npr1_value dtype: float64 - name: npr2_value dtype: float64 - name: pmi1_value dtype: float64 - name: pmi2_value dtype: float64 - name: pmi3_value dtype: float64 - name: num_chiral_centers dtype: int64 - name: representation dtype: string splits: - name: train num_bytes: 2764418 num_examples: 500 download_size: 488332 dataset_size: 2764418 - config_name: rdkit_feat_1 features: - name: tert-butyloxycarbonyl_count dtype: int64 - name: representation_type dtype: string - name: trityl_count dtype: int64 - name: 3,5-dimethoxyphenylisoproxycarbonyl_count dtype: int64 - name: 2-(4-biphenyl)isopropoxycarbonyl_count dtype: int64 - name: 2-nitrophenylsulfenyl_count dtype: int64 - name: boc_count dtype: int64 - name: trt_count dtype: int64 - name: ddz_count dtype: int64 - name: bpoc_count dtype: int64 - name: nps_count dtype: int64 - name: 9-fluorenylmethoxycarbonyl_count dtype: int64 - name: 2-(4-nitrophenylsulfonyl)ethoxycarbonyl_count dtype: int64 - name: (1,1-dioxobenzo[b]thiophene-2-yl)methyloxycarbonyl_count dtype: int64 - name: (1,1-dioxonaptho[1,2-b]thiophene-2-yl)methyloxycarbonyl_count dtype: int64 - name: 1-(4,4-dimethyl-2,6-dioxocyclohex-1-ylidene)-3-methylbutyl_count dtype: int64 - name: 2,7-di-tert-butyl-fmoc_count dtype: int64 - name: 2-fluoro-fmoc_count dtype: int64 - name: 2-monoisooctyl-fmoc_count dtype: int64 - name: 2,7-diisooctyl-fmoc_count dtype: int64 - name: tetrachlorophthaloyl_count dtype: int64 - name: 2-[phenyl(methyl)sulfonio])ethyloxycarbonyltetrafluoroborate_count dtype: int64 - name: ethanesulfonylethoxycarbonyl_count dtype: int64 - name: 2-(4-sulfophenylsulfonyl)ethoxycarbonyl_count dtype: int64 - name: fmoc_count dtype: int64 - name: nsc_count dtype: int64 - name: bsmoc_count dtype: int64 - name: alpha-nsmoc_count dtype: int64 - name: ivdde_count dtype: int64 - name: fmoc*_count dtype: int64 - name: fmoc(fmoc(2f))_count dtype: int64 - name: mio-fmoc_count dtype: int64 - name: dio-fmoc_count dtype: int64 - name: tcp_count dtype: int64 - name: pms_count dtype: int64 - name: esc_count dtype: int64 - name: sps_count dtype: int64 - name: benzyloxycarbonyl_count dtype: int64 - name: allyloxycarbonyl_count dtype: int64 - name: o-nitrobenzenesulfonyl_count dtype: int64 - name: 2,4-dinitrobenzenesulfonyl_count dtype: int64 - name: benzothiazole-2-sulfonyl_count dtype: int64 - name: 2,2,2-trichloroethyloxycarbonyl_count dtype: int64 - name: dithiasuccinoyl_count dtype: int64 - name: p-nitrobenzyloxycarbonyl_count dtype: int64 - name: alpha-azidoacids_count dtype: int64 - name: proparglyoxycarbonyl_count dtype: int64 - name: o-nitrobenzylcarbonyl_count dtype: int64 - name: 4-nitroveratryloxycarbonyl_count dtype: int64 - name: 2-(2-nitrophenyl)propyloxycarbonyl_count dtype: int64 - name: 2-(3,4-methylenedioxy-6-nitrophenyl)propyloxycarbonyl_count dtype: int64 - name: 9-(4-bromophenyl)-9-fluorenyl_count dtype: int64 - name: azidomethoxycarbonyl_count dtype: int64 - name: hexafluoroacetone_count dtype: int64 - name: Z_count dtype: int64 - name: alloc_count dtype: int64 - name: o-nbs_count dtype: int64 - name: d-nbs_count dtype: int64 - name: bts_count dtype: int64 - name: troc_count dtype: int64 - name: dts_count dtype: int64 - name: pnz_count dtype: int64 - name: poc_count dtype: int64 - name: onz_count dtype: int64 - name: nvoc_count dtype: int64 - name: nppoc_count dtype: int64 - name: mnppoc_count dtype: int64 - name: brphf_count dtype: int64 - name: azoc_count dtype: int64 - name: hfa_count dtype: int64 - name: 2-chlorobenzyloxycarbonyl_count dtype: int64 - name: 4-methyltrityl_count dtype: int64 - name: cl-z_count dtype: int64 - name: mtt_count dtype: int64 - name: 1-(4,4-dimethyl-2,6-dioxocylohex-1-ylidene)-3-methylbutyl_count dtype: int64 - name: trifluoroacetyl_count dtype: int64 - name: 2-(methylsulfonyl)ethoxycarbonyl_count dtype: int64 - name: tfa_count dtype: int64 - name: msc_count dtype: int64 - name: phenyldisulphanylethyloxycarbonyl_count dtype: int64 - name: 2-pyridyldisulphanylethyloxycarbonyl_count dtype: int64 - name: phdec_count dtype: int64 - name: pydec_count dtype: int64 - name: tert-butyl_count dtype: int64 - name: 2-chlorotrityl_count dtype: int64 - name: 2-4-dimethyoxybenzyl_count dtype: int64 - name: 2-phenylisopropyl_count dtype: int64 - name: 5-phenyl-3,4-ethylenedioxythenyl_count dtype: int64 - name: bu_count dtype: int64 - name: 2-cl-trt_count dtype: int64 - name: dmb_count dtype: int64 - name: 2-ph-pr_count dtype: int64 - name: phenyl-edotn_count dtype: int64 - name: 9-fluorenylmethyl_count dtype: int64 - name: 4-(N-[1-(4,4-dimethyl-2,6-dioxocylocheylidene)-3-methylbutyl]-amino)benzyl_count dtype: int64 - name: methyl_count dtype: int64 - name: ethyl_count dtype: int64 - name: carbamoylmethyl_count dtype: int64 - name: fm_count dtype: int64 - name: dmab_count dtype: int64 - name: me_count dtype: int64 - name: et_count dtype: int64 - name: cam_count dtype: int64 - name: allyl_count dtype: int64 - name: benzyl_count dtype: int64 - name: phenacyl_count dtype: int64 - name: p-nitrobenzyl_count dtype: int64 - name: 2-trimethylsilyethyl_count dtype: int64 - name: (2-phenyl-2-trimethylsilyl)ethyl_count dtype: int64 - name: 2-(trimethylsilyl)isopropyl_count dtype: int64 - name: 2,2,2-trichloroethyl_count dtype: int64 - name: p-hydroxyphenacyl_count dtype: int64 - name: 4,5-dimethyoxy-2-nitrobenzyl_count dtype: int64 - name: 1,1-dimethylallyl_count dtype: int64 - name: pentaaminecobalt_III_count dtype: int64 - name: al_count dtype: int64 - name: bn_count dtype: int64 - name: pac_count dtype: int64 - name: pnb_count dtype: int64 - name: tmse_count dtype: int64 - name: ptmse_count dtype: int64 - name: tmsi_count dtype: int64 - name: tce_count dtype: int64 - name: php_count dtype: int64 - name: dmnb_count dtype: int64 - name: dma_count dtype: int64 - name: cyclohexyl_count dtype: int64 - name: b-menthyl_count dtype: int64 - name: b-3-methylpent-3-yl_count dtype: int64 - name: 4-(3,6,9-trioxadecyl)oxybenzyl_count dtype: int64 - name: chx_count dtype: int64 - name: men_count dtype: int64 - name: mpe_count dtype: int64 - name: tegbz_count dtype: int64 - name: 9-fluoroenylmethyl_count dtype: int64 - name: 4-(N-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methyl-butyl]-amino)benzyl_count dtype: int64 - name: trimethylsilylethyl_count dtype: int64 - name: 4,5-dimethoxy-2-nitrobenzyloxycarbonyl_count dtype: int64 - name: pseudoprolines_count dtype: int64 - name: 2-hydroxy-4-methoxybenzyl_count dtype: int64 - name: 2,4-dimethoxybenzyl_count dtype: int64 - name: 2,4,6-trimethoxybenzyl_count dtype: int64 - name: 1-methyl-3-indolylmethyl_count dtype: int64 - name: 3,4-ethylene-dioxy-2-thenyl_count dtype: int64 - name: hmb_count dtype: int64 - name: tmob_count dtype: int64 - name: mim_count dtype: int64 - name: edot_count dtype: int64 - name: 4-methoxy-2-nitro-benzyl_count dtype: int64 - name: (6-hydroxy-3-oxido-1,3-benz[d]oxathiol-5-yl)methyl_count dtype: int64 - name: 2-hydroxy-4-methoxy-5-(methylsulfinyl)benzyl_count dtype: int64 - name: n-boc-n-methyl[2-(methylamino)ethyl]carbamoyl-hmb_count dtype: int64 - name: 9-xanthenyl_count dtype: int64 - name: cyclopropyldimethylcarbinyl_count dtype: int64 - name: 4,4-dimethoxybenzhydryl_count dtype: int64 - name: xan_count dtype: int64 - name: cpd_count dtype: int64 - name: mbh_count dtype: int64 - name: p-toluenesulfonyl_count dtype: int64 - name: 2,2,5,7,8-pentamethylchroman-6-sulfonyl_count dtype: int64 - name: 2,2,4,6,7-pentamethyl-2,3-dihydrobenzofuran-5-sulfonyl_count dtype: int64 - name: mesityl-2-sulfonyl_count dtype: int64 - name: 4-methoxy-2,3,6-trimethylphenylsulfonyl_count dtype: int64 - name: 1,2-dimethylindole-3-sulfonyl_count dtype: int64 - name: w,w-bis-tert-butyloxycarbonyl_count dtype: int64 - name: 5-dibenzosuberenyl_count dtype: int64 - name: 5-dibenzosuberyl_count dtype: int64 - name: 2-methoxy-5-dibenzosuberyl_count dtype: int64 - name: nitro_count dtype: int64 - name: tos_count dtype: int64 - name: pmc_count dtype: int64 - name: pbf_count dtype: int64 - name: mts_count dtype: int64 - name: mtr_count dtype: int64 - name: mis_count dtype: int64 - name: bis-boc_count dtype: int64 - name: suben_count dtype: int64 - name: sub_count dtype: int64 - name: mesub_count dtype: int64 - name: no2_count dtype: int64 - name: w,w-bis-benzyloxycarbonyl_count dtype: int64 - name: w,w-bis-allyloxycarbonyl_count dtype: int64 - name: z-small_count dtype: int64 - name: p-methylbenzyl_count dtype: int64 - name: p-methoxybenzyl_count dtype: int64 - name: monomethoxytrityl_count dtype: int64 - name: trimethoxybenzyl_count dtype: int64 - name: 2,2,4,6,7-pentamethyl-5-dihydrobenzofuranylmethyl_count dtype: int64 - name: 1-adamantyl_count dtype: int64 - name: meb_count dtype: int64 - name: mob_count dtype: int64 - name: mmt_count dtype: int64 - name: pmbf_count dtype: int64 - name: 1-ada_count dtype: int64 - name: 2-(2,4-dinitrophenyl)ethyl_count dtype: int64 - name: 9-fluororenylmethoxycarbonyl_count dtype: int64 - name: dnpe_count dtype: int64 - name: acetamidomethyl_count dtype: int64 - name: phenylacetamidomethyl_count dtype: int64 - name: 5-tert-butylmercapto_count dtype: int64 - name: 3-nitro-2-pyridinesulfenyl_count dtype: int64 - name: 2-pyridinesulfenyl_count dtype: int64 - name: N-allyloxycarbonyl-N-[2,3,5,6-tetrafluoro-4-(phenylthio)phenyl]]aminomethyl_count dtype: int64 - name: o-nitrobenzyl_count dtype: int64 - name: 4-picolyl_count dtype: int64 - name: ninhydrin_count dtype: int64 - name: acm_count dtype: int64 - name: phacm_count dtype: int64 - name: sbu_count dtype: int64 - name: npys_count dtype: int64 - name: s-pyr_count dtype: int64 - name: fsam_count dtype: int64 - name: onb_count dtype: int64 - name: nin_count dtype: int64 - name: n-tosyl_count dtype: int64 - name: n-trityl_count dtype: int64 - name: n-monomethoxytrityl_count dtype: int64 - name: n-methyltrityl_count dtype: int64 - name: n-tert-butyloxycarbonyl_count dtype: int64 - name: n-2,4-dimethylpent-3-yloxycarbonyl_count dtype: int64 - name: n-benzyloxymethyl_count dtype: int64 - name: n-tert-butoxymethyl_count dtype: int64 - name: ntos_count dtype: int64 - name: ntrt_count dtype: int64 - name: nmtt_count dtype: int64 - name: nmmt_count dtype: int64 - name: nboc_count dtype: int64 - name: ndoc_count dtype: int64 - name: nbom_count dtype: int64 - name: nbum_count dtype: int64 - name: N-9-fluorenylmethoxycarbonyl_count dtype: int64 - name: N-2,6-dimethoxybenzoyl_count dtype: int64 - name: dmbz_count dtype: int64 - name: N-2,4-dinitrophenyl_count dtype: int64 - name: dnp_count dtype: int64 - name: cyclohexyl;_count dtype: int64 - name: tert-butyldimethylsilyl_count dtype: int64 - name: tbdms_count dtype: int64 - name: tert-butyldiphenylsilyl_count dtype: int64 - name: propargyloxycarbonyl_count dtype: int64 - name: tbdps_count dtype: int64 - name: 2,6-dichlorobenzyl_count dtype: int64 - name: 2-bromobenzyl_count dtype: int64 - name: 2-bromobenzyloxycarbonyl_count dtype: int64 - name: 3-pentyl_count dtype: int64 - name: dcb_count dtype: int64 - name: brbn_count dtype: int64 - name: brz_count dtype: int64 - name: pen_count dtype: int64 - name: tegb_count dtype: int64 - name: boc-n-methyl-n-[2-(methylamino)ethyl]carbamoyl_count dtype: int64 - name: boc-nmec_count dtype: int64 - name: formyl_count dtype: int64 - name: cyclohexyloxycarbonyl_count dtype: int64 - name: for_count dtype: int64 - name: hoc_count dtype: int64 - name: cyclopropane_count dtype: int64 - name: spiropentane_count dtype: int64 - name: cyclobutane_count dtype: int64 - name: cyclopentane_count dtype: int64 - name: furan_count dtype: int64 - name: thiophene_count dtype: int64 - name: pyrrole_count dtype: int64 - name: 2H-pyrrole_count dtype: int64 - name: 3H-pyrrole_count dtype: int64 - name: pyrazole_count dtype: int64 - name: 2H-imidazole_count dtype: int64 - name: 1,2,3-triazole_count dtype: int64 - name: 1,2,4-triazole_count dtype: int64 - name: 1,2-dithiole_count dtype: int64 - name: 1,3-dithiole_count dtype: int64 - name: 3H-1,2-oxathiole_count dtype: int64 - name: isoxazole_count dtype: int64 - name: oxazole_count dtype: int64 - name: thiazole_count dtype: int64 - name: isothiazole_count dtype: int64 - name: 1,2,3-oxadiazole_count dtype: int64 - name: 1,2,4-oxadiazole_count dtype: int64 - name: 1,2,5-oxadiazole_count dtype: int64 - name: 1,3,4-oxadiazole_count dtype: int64 - name: 1,2,3,4-oxatriazole_count dtype: int64 - name: 1,2,3,5-oxatriazole_count dtype: int64 - name: 3H-1,2,3-dioxazole_count dtype: int64 - name: 1,2,4-dioxazole_count dtype: int64 - name: 1,3,2-dioxazole_count dtype: int64 - name: 1,3,4-dioxazole_count dtype: int64 - name: 5H-1,2,5-oxathiazole_count dtype: int64 - name: 1,3-oxathiole_count dtype: int64 - name: benzene_count dtype: int64 - name: cyclohexane_count dtype: int64 - name: 2H-pyran_count dtype: int64 - name: 4H-pyran_count dtype: int64 - name: 2H-pyran-2-one_count dtype: int64 - name: 4H-pyran-4-one_count dtype: int64 - name: 1,2-dioxin_count dtype: int64 - name: 1,3-dioxin_count dtype: int64 - name: pyridine_count dtype: int64 - name: pyridazine_count dtype: int64 - name: pyrimidine_count dtype: int64 - name: pyrazine_count dtype: int64 - name: piperazine_count dtype: int64 - name: 1,3,5-triazine_count dtype: int64 - name: 1,2,4-triazine_count dtype: int64 - name: 1,2,3-triazine_count dtype: int64 - name: 4H-1,2-Oxazine_count dtype: int64 - name: 2H-1,3-Oxazine_count dtype: int64 - name: 6H-1,3-Oxazine_count dtype: int64 - name: 6H-1,2-Oxazine_count dtype: int64 - name: 1,4-Oxazine_count dtype: int64 - name: 2H-1,2-Oxazine_count dtype: int64 - name: 4H-1,4-Oxazine_count dtype: int64 - name: 1,2,5-Oxathiazine_count dtype: int64 - name: 1,2,6-Oxathiazine_count dtype: int64 - name: 1,2,4-Oxadiazine_count dtype: int64 - name: 1,3,5-Oxadiazine_count dtype: int64 - name: morpholine_count dtype: int64 - name: azepine_count dtype: int64 - name: oxepin_count dtype: int64 - name: thiepin_count dtype: int64 - name: 4H-1,2-diazepine_count dtype: int64 - name: indene_count dtype: int64 - name: 2H-indene_count dtype: int64 - name: benzofuran_count dtype: int64 - name: isobenzofuran_count dtype: int64 - name: benzo[b]thiophene_count dtype: int64 - name: benzo[c]thiophene_count dtype: int64 - name: indole_count dtype: int64 - name: 3H-indole_count dtype: int64 - name: 1H-indole_count dtype: int64 - name: cyclopenta[b]pyridine_count dtype: int64 - name: pyrano[3,4-b]-pyrrole_count dtype: int64 - name: indazole_count dtype: int64 - name: benzisoxazole_count dtype: int64 - name: benzoxazole_count dtype: int64 - name: 2,1-benzisoxazole_count dtype: int64 - name: naphthalene_count dtype: int64 - name: 1,2,3,4-tetrahydronaphthalene_count dtype: int64 - name: octahydronaphthalene_count dtype: int64 - name: 2H-1-benzopyran_count dtype: int64 - name: 2H-1-benzopyran-2-one_count dtype: int64 - name: 4H-1-benzopyran-4-one_count dtype: int64 - name: 1H-2-benzopyran-1-one_count dtype: int64 - name: 3H-2-benzopyran-1-one_count dtype: int64 - name: quinoline_count dtype: int64 - name: isoquinoline_count dtype: int64 - name: cinnoline_count dtype: int64 - name: quinazoline_count dtype: int64 - name: 1,8-napthyhridine_count dtype: int64 - name: 1,7-napththyridine_count dtype: int64 - name: 1,5-napththridine_count dtype: int64 - name: 1,6-napthyridine_count dtype: int64 - name: 2H-1,3-benzoxazine_count dtype: int64 - name: 2H-1,4-benzoxazine_count dtype: int64 - name: 1H-2,3-benzoxazine_count dtype: int64 - name: 4H-3,1-benzoxazine_count dtype: int64 - name: 2H-1,2-benzoxazine_count dtype: int64 - name: 4H-1,3-benzoxazine_count dtype: int64 - name: anthracene_count dtype: int64 - name: phenanthrene_count dtype: int64 - name: phenalene_count dtype: int64 - name: fluorene_count dtype: int64 - name: carbazole_count dtype: int64 - name: xanthene_count dtype: int64 - name: acridine_count dtype: int64 - name: norpinane_count dtype: int64 - name: 7H-purine_count dtype: int64 - name: steroid_ring_system_count dtype: int64 - name: imidazole_count dtype: int64 - name: thiazol-2-amine_count dtype: int64 - name: tetrazole_count dtype: int64 - name: cytosine_count dtype: int64 - name: adenine_count dtype: int64 - name: 5-methylindole_count dtype: int64 - name: isocaffeine_count dtype: int64 - name: tetrazolethiol_count dtype: int64 - name: 3-methylisoxazole_count dtype: int64 - name: 1-methylimidazole_count dtype: int64 - name: 2-methylimidazole_count dtype: int64 - name: guanine_count dtype: int64 - name: tosufloxacin_count dtype: int64 - name: acetamido_count dtype: int64 - name: acetoacetyl_count dtype: int64 - name: acetyl_count dtype: int64 - name: acryloyl_count dtype: int64 - name: alanyl_count dtype: int64 - name: beta-alanyl_count dtype: int64 - name: allylidene_count dtype: int64 - name: amidino_count dtype: int64 - name: amino_count dtype: int64 - name: amyl_count dtype: int64 - name: anilino_count dtype: int64 - name: anisidino_count dtype: int64 - name: anthranoyl_count dtype: int64 - name: arsino_count dtype: int64 - name: azelaoyl_count dtype: int64 - name: azido_count dtype: int64 - name: azo_count dtype: int64 - name: azoxy_count dtype: int64 - name: benzal_count dtype: int64 - name: benzamido_count dtype: int64 - name: benzhydrol_count dtype: int64 - name: benzoxy_count dtype: int64 - name: benzoyl_count dtype: int64 - name: benzylidene_count dtype: int64 - name: benzylidyne_count dtype: int64 - name: biphenylyl_count dtype: int64 - name: biphenylene_count dtype: int64 - name: butoxy_count dtype: int64 - name: sec-butoxy_count dtype: int64 - name: tert-butoxy_count dtype: int64 - name: butyl_count dtype: int64 - name: sec-butyl_count dtype: int64 - name: butyryl_count dtype: int64 - name: caproyl_count dtype: int64 - name: capryl_count dtype: int64 - name: capryloyl_count dtype: int64 - name: carbamido_count dtype: int64 - name: carbamoyl_count dtype: int64 - name: carbamyl_count dtype: int64 - name: carbazoyl_count dtype: int64 - name: carbethoxy_count dtype: int64 - name: carbonyl_count dtype: int64 - name: carboxy_count dtype: int64 - name: cetyl_count dtype: int64 - name: chloroformyl_count dtype: int64 - name: cinnamoyl_count dtype: int64 - name: cinnamyl_count dtype: int64 - name: cinnamylidene_count dtype: int64 - name: cresyl_count dtype: int64 - name: crotonoyl_count dtype: int64 - name: crotyl_count dtype: int64 - name: cyanamido_count dtype: int64 - name: cyanato_count dtype: int64 - name: cyano_count dtype: int64 - name: decanedioyl_count dtype: int64 - name: decanoyl_count dtype: int64 - name: diazo_count dtype: int64 - name: diazoamino_count dtype: int64 - name: disilanyl_count dtype: int64 - name: disiloxanyloxy_count dtype: int64 - name: disulfinyl_count dtype: int64 - name: dithio_count dtype: int64 - name: enanthoyl_count dtype: int64 - name: epoxy_count dtype: int64 - name: ethenyl_count dtype: int64 - name: ethynyl_count dtype: int64 - name: ethoxy_count dtype: int64 - name: ethylene_count dtype: int64 - name: ethylidene_count dtype: int64 - name: ethylthio_count dtype: int64 - name: formamido_count dtype: int64 - name: furmaroyl_count dtype: int64 - name: furfuryl_count dtype: int64 - name: furfurylidene_count dtype: int64 - name: glutamoyl_count dtype: int64 - name: glutaryl_count dtype: int64 - name: glycylamino_count dtype: int64 - name: glycoloyl_count dtype: int64 - name: glycyl_count dtype: int64 - name: glyoxyoyl_count dtype: int64 - name: guanidino_count dtype: int64 - name: guanyl_count dtype: int64 - name: heptadecanoyl_count dtype: int64 - name: heptanamido_count dtype: int64 - name: heptanoyl_count dtype: int64 - name: hexadecanoyl_count dtype: int64 - name: hexamethylene_count dtype: int64 - name: hexanedioyl_count dtype: int64 - name: hippuryl_count dtype: int64 - name: hydrazino_count dtype: int64 - name: hydrazo_count dtype: int64 - name: hydrocinnamoyl_count dtype: int64 - name: hydroperoxy_count dtype: int64 - name: hydroxyamino_count dtype: int64 - name: imino_count dtype: int64 - name: iodoso_count dtype: int64 - name: iodyl_count dtype: int64 - name: isoamyl_count dtype: int64 - name: isobutenyl_count dtype: int64 - name: isobutoxy_count dtype: int64 - name: isobutyl_count dtype: int64 - name: isobutylidene_count dtype: int64 - name: isobutyryl_count dtype: int64 - name: isocyanato_count dtype: int64 - name: isocyano_count dtype: int64 - name: isohexyl_count dtype: int64 - name: isoleucyl_count dtype: int64 - name: isonitroso_count dtype: int64 - name: isopentyl_count dtype: int64 - name: isopentylidene_count dtype: int64 - name: isopropenyl_count dtype: int64 - name: isopropoxy_count dtype: int64 - name: isopropyl_count dtype: int64 - name: isopropylidene_count dtype: int64 - name: isothiocynato_count dtype: int64 - name: isovaleryl_count dtype: int64 - name: lactoyl_count dtype: int64 - name: lauroyl_count dtype: int64 - name: lauryl_count dtype: int64 - name: leucyl_count dtype: int64 - name: levulinoyl_count dtype: int64 - name: malonyl_count dtype: int64 - name: mandeloyl_count dtype: int64 - name: mercapto_count dtype: int64 - name: mesityl_count dtype: int64 - name: methacryloyl_count dtype: int64 - name: methallyl_count dtype: int64 - name: methionyl_count dtype: int64 - name: methoxy_count dtype: int64 - name: methylene_count dtype: int64 - name: methylthio_count dtype: int64 - name: myristoyl_count dtype: int64 - name: myristyl_count dtype: int64 - name: naphthyl_count dtype: int64 - name: naphthylene_count dtype: int64 - name: neopentyl_count dtype: int64 - name: nitramino_count dtype: int64 - name: nitrosamino_count dtype: int64 - name: nitroso_count dtype: int64 - name: nonanoyl_count dtype: int64 - name: oleoyl_count dtype: int64 - name: oxalyl_count dtype: int64 - name: oxo_count dtype: int64 - name: palmitoyl_count dtype: int64 - name: pentamethylene_count dtype: int64 - name: pentyl_count dtype: int64 - name: tert-pentyl_count dtype: int64 - name: phenacylidene_count dtype: int64 - name: phenethyl_count dtype: int64 - name: phenoxy_count dtype: int64 - name: phenyl_count dtype: int64 - name: phenylene_count dtype: int64 - name: phosphino_count dtype: int64 - name: phosphinyl_count dtype: int64 - name: phospho_count dtype: int64 - name: phosphono_count dtype: int64 - name: phthaloyl_count dtype: int64 - name: picryl_count dtype: int64 - name: pimeloyl_count dtype: int64 - name: piperidino_count dtype: int64 - name: pivaloyl_count dtype: int64 - name: prenyl_count dtype: int64 - name: propargyl_count dtype: int64 - name: 1-propenyl_count dtype: int64 - name: 2-propenyl_count dtype: int64 - name: propionyl_count dtype: int64 - name: propoxy_count dtype: int64 - name: propyl_count dtype: int64 - name: propylidene_count dtype: int64 - name: pyrryl_count dtype: int64 - name: salicyloyl_count dtype: int64 - name: selenyl_count dtype: int64 - name: seryl_count dtype: int64 - name: siloxy_count dtype: int64 - name: silyl_count dtype: int64 - name: silyene_count dtype: int64 - name: sorboyl_count dtype: int64 - name: stearoyl_count dtype: int64 - name: stearyl_count dtype: int64 - name: styryl_count dtype: int64 - name: suberoyl_count dtype: int64 - name: succinyl_count dtype: int64 - name: sulfamino_count dtype: int64 - name: sulfamoyl_count dtype: int64 - name: sulfanilyl_count dtype: int64 - name: sulfeno_count dtype: int64 - name: sulfhydryl_count dtype: int64 - name: sulfinyl_count dtype: int64 - name: sulfo_count dtype: int64 - name: sulfonyl_count dtype: int64 - name: terephthaloyl_count dtype: int64 - name: tetramethylene_count dtype: int64 - name: thienyl_count dtype: int64 - name: thiocarbonyl_count dtype: int64 - name: thiocarboxy_count dtype: int64 - name: thiocyanato_count dtype: int64 - name: thionyl_count dtype: int64 - name: threonyl_count dtype: int64 - name: toluidino_count dtype: int64 - name: toluoyl_count dtype: int64 - name: tolyl_count dtype: int64 - name: alpha-tolyl_count dtype: int64 - name: tolylene_count dtype: int64 - name: tosyl_count dtype: int64 - name: triazano_count dtype: int64 - name: trimethylene_count dtype: int64 - name: valeryl_count dtype: int64 - name: valyl_count dtype: int64 - name: vinyl_count dtype: int64 - name: vinylidene_count dtype: int64 - name: xylidino_count dtype: int64 - name: xylyl_count dtype: int64 - name: xylylene_count dtype: int64 - name: propiolamide_count dtype: int64 - name: fumarate ester_count dtype: int64 - name: allenamide_count dtype: int64 - name: propiolonitrile_count dtype: int64 - name: propargylamide_count dtype: int64 - name: arylsulfonyl bicyclobutane_count dtype: int64 - name: haloalkane_count dtype: int64 - name: alpha-halomethyl_count dtype: int64 - name: alpha-haloamide_count dtype: int64 - name: alpha-haloester_count dtype: int64 - name: epoxide_count dtype: int64 - name: aziridine_count dtype: int64 - name: nitroalkane_count dtype: int64 - name: acrylamide_count dtype: int64 - name: cyanoenone_count dtype: int64 - name: aldehyde_count dtype: int64 - name: ketone_count dtype: int64 - name: nitrile_count dtype: int64 - name: cyanamide_count dtype: int64 - name: isothicyanate_count dtype: int64 - name: sulfone_count dtype: int64 - name: sulfonyl fluoride_count dtype: int64 - name: sulfonimidoyl fluoride_count dtype: int64 - name: aryl fluorosulfate_count dtype: int64 - name: ester_count dtype: int64 - name: sulfonamide_count dtype: int64 - name: 2-carbonyl arylboronic acid_count dtype: int64 - name: n-methyl isoxazolium_count dtype: int64 - name: oxaziridine_count dtype: int64 - name: carboxyl_count dtype: int64 - name: ether_count dtype: int64 - name: alkanol_count dtype: int64 - name: thiol_count dtype: int64 - name: halogen_count dtype: int64 - name: amine_count dtype: int64 - name: amide_count dtype: int64 - name: num_valence_electrons dtype: int64 - name: rotable_proportion dtype: float64 - name: non_rotable_proportion dtype: float64 - name: num_unspecified_bond dtype: float64 - name: num_single_bonds dtype: float64 - name: num_double_bonds dtype: float64 - name: num_triple_bonds dtype: float64 - name: num_quadruple_bonds dtype: float64 - name: num_quintuple_bonds dtype: float64 - name: num_hextuple_bonds dtype: float64 - name: num_oneandahalf_bonds dtype: float64 - name: num_twoandahalf_bonds dtype: float64 - name: num_threeandahalf_bonds dtype: float64 - name: num_fourandahalf_bonds dtype: float64 - name: num_fiveandahalf_bonds dtype: float64 - name: num_aromatic_bonds dtype: float64 - name: num_ionic_bonds dtype: float64 - name: num_hydrogen_bonds dtype: float64 - name: num_threecenter_bonds dtype: float64 - name: num_dativeone_bonds dtype: float64 - name: num_dative_bonds dtype: float64 - name: num_other_bonds dtype: float64 - name: num_zero_bonds dtype: float64 - name: num_bonds dtype: int64 - name: molecular_formula dtype: string - name: monoisotopic_molecular_mass dtype: float64 - name: carbon_mass dtype: float64 - name: hydrogen_mass dtype: float64 - name: nitrogen_mass dtype: float64 - name: oxygen_mass dtype: float64 - name: num_carbon_atoms dtype: int64 - name: num_hydrogen_atoms dtype: int64 - name: num_nitrogen_atoms dtype: int64 - name: num_oxygen_atoms dtype: int64 - name: num_hydrogen_bond_acceptors dtype: int64 - name: num_hydrogen_bond_donors dtype: int64 - name: num_lipinski_violations dtype: int64 - name: inertial_shape_factor dtype: float64 - name: eccentricity dtype: float64 - name: asphericity dtype: float64 - name: npr1_value dtype: float64 - name: npr2_value dtype: float64 - name: pmi1_value dtype: float64 - name: pmi2_value dtype: float64 - name: pmi3_value dtype: float64 - name: num_chiral_centers dtype: int64 - name: representation dtype: string splits: - name: train num_bytes: 2756268 num_examples: 500 download_size: 484582 dataset_size: 2756268 - config_name: rdkit_feat_10 features: - name: tert-butyloxycarbonyl_count dtype: int64 - name: representation_type dtype: string - name: trityl_count dtype: int64 - name: 3,5-dimethoxyphenylisoproxycarbonyl_count dtype: int64 - name: 2-(4-biphenyl)isopropoxycarbonyl_count dtype: int64 - name: 2-nitrophenylsulfenyl_count dtype: int64 - name: boc_count dtype: int64 - name: trt_count dtype: int64 - name: ddz_count dtype: int64 - name: bpoc_count dtype: int64 - name: nps_count dtype: int64 - name: 9-fluorenylmethoxycarbonyl_count dtype: int64 - name: 2-(4-nitrophenylsulfonyl)ethoxycarbonyl_count dtype: int64 - name: (1,1-dioxobenzo[b]thiophene-2-yl)methyloxycarbonyl_count dtype: int64 - name: (1,1-dioxonaptho[1,2-b]thiophene-2-yl)methyloxycarbonyl_count dtype: int64 - name: 1-(4,4-dimethyl-2,6-dioxocyclohex-1-ylidene)-3-methylbutyl_count dtype: int64 - name: 2,7-di-tert-butyl-fmoc_count dtype: int64 - name: 2-fluoro-fmoc_count dtype: int64 - name: 2-monoisooctyl-fmoc_count dtype: int64 - name: 2,7-diisooctyl-fmoc_count dtype: int64 - name: tetrachlorophthaloyl_count dtype: int64 - name: 2-[phenyl(methyl)sulfonio])ethyloxycarbonyltetrafluoroborate_count dtype: int64 - name: ethanesulfonylethoxycarbonyl_count dtype: int64 - name: 2-(4-sulfophenylsulfonyl)ethoxycarbonyl_count dtype: int64 - name: fmoc_count dtype: int64 - name: nsc_count dtype: int64 - name: bsmoc_count dtype: int64 - name: alpha-nsmoc_count dtype: int64 - name: ivdde_count dtype: int64 - name: fmoc*_count dtype: int64 - name: fmoc(fmoc(2f))_count dtype: int64 - name: mio-fmoc_count dtype: int64 - name: dio-fmoc_count dtype: int64 - name: tcp_count dtype: int64 - name: pms_count dtype: int64 - name: esc_count dtype: int64 - name: sps_count dtype: int64 - name: benzyloxycarbonyl_count dtype: int64 - name: allyloxycarbonyl_count dtype: int64 - name: o-nitrobenzenesulfonyl_count dtype: int64 - name: 2,4-dinitrobenzenesulfonyl_count dtype: int64 - name: benzothiazole-2-sulfonyl_count dtype: int64 - name: 2,2,2-trichloroethyloxycarbonyl_count dtype: int64 - name: dithiasuccinoyl_count dtype: int64 - name: p-nitrobenzyloxycarbonyl_count dtype: int64 - name: alpha-azidoacids_count dtype: int64 - name: proparglyoxycarbonyl_count dtype: int64 - name: o-nitrobenzylcarbonyl_count dtype: int64 - name: 4-nitroveratryloxycarbonyl_count dtype: int64 - name: 2-(2-nitrophenyl)propyloxycarbonyl_count dtype: int64 - name: 2-(3,4-methylenedioxy-6-nitrophenyl)propyloxycarbonyl_count dtype: int64 - name: 9-(4-bromophenyl)-9-fluorenyl_count dtype: int64 - name: azidomethoxycarbonyl_count dtype: int64 - name: hexafluoroacetone_count dtype: int64 - name: Z_count dtype: int64 - name: alloc_count dtype: int64 - name: o-nbs_count dtype: int64 - name: d-nbs_count dtype: int64 - name: bts_count dtype: int64 - name: troc_count dtype: int64 - name: dts_count dtype: int64 - name: pnz_count dtype: int64 - name: poc_count dtype: int64 - name: onz_count dtype: int64 - name: nvoc_count dtype: int64 - name: nppoc_count dtype: int64 - name: mnppoc_count dtype: int64 - name: brphf_count dtype: int64 - name: azoc_count dtype: int64 - name: hfa_count dtype: int64 - name: 2-chlorobenzyloxycarbonyl_count dtype: int64 - name: 4-methyltrityl_count dtype: int64 - name: cl-z_count dtype: int64 - name: mtt_count dtype: int64 - name: 1-(4,4-dimethyl-2,6-dioxocylohex-1-ylidene)-3-methylbutyl_count dtype: int64 - name: trifluoroacetyl_count dtype: int64 - name: 2-(methylsulfonyl)ethoxycarbonyl_count dtype: int64 - name: tfa_count dtype: int64 - name: msc_count dtype: int64 - name: phenyldisulphanylethyloxycarbonyl_count dtype: int64 - name: 2-pyridyldisulphanylethyloxycarbonyl_count dtype: int64 - name: phdec_count dtype: int64 - name: pydec_count dtype: int64 - name: tert-butyl_count dtype: int64 - name: 2-chlorotrityl_count dtype: int64 - name: 2-4-dimethyoxybenzyl_count dtype: int64 - name: 2-phenylisopropyl_count dtype: int64 - name: 5-phenyl-3,4-ethylenedioxythenyl_count dtype: int64 - name: bu_count dtype: int64 - name: 2-cl-trt_count dtype: int64 - name: dmb_count dtype: int64 - name: 2-ph-pr_count dtype: int64 - name: phenyl-edotn_count dtype: int64 - name: 9-fluorenylmethyl_count dtype: int64 - name: 4-(N-[1-(4,4-dimethyl-2,6-dioxocylocheylidene)-3-methylbutyl]-amino)benzyl_count dtype: int64 - name: methyl_count dtype: int64 - name: ethyl_count dtype: int64 - name: carbamoylmethyl_count dtype: int64 - name: fm_count dtype: int64 - name: dmab_count dtype: int64 - name: me_count dtype: int64 - name: et_count dtype: int64 - name: cam_count dtype: int64 - name: allyl_count dtype: int64 - name: benzyl_count dtype: int64 - name: phenacyl_count dtype: int64 - name: p-nitrobenzyl_count dtype: int64 - name: 2-trimethylsilyethyl_count dtype: int64 - name: (2-phenyl-2-trimethylsilyl)ethyl_count dtype: int64 - name: 2-(trimethylsilyl)isopropyl_count dtype: int64 - name: 2,2,2-trichloroethyl_count dtype: int64 - name: p-hydroxyphenacyl_count dtype: int64 - name: 4,5-dimethyoxy-2-nitrobenzyl_count dtype: int64 - name: 1,1-dimethylallyl_count dtype: int64 - name: pentaaminecobalt_III_count dtype: int64 - name: al_count dtype: int64 - name: bn_count dtype: int64 - name: pac_count dtype: int64 - name: pnb_count dtype: int64 - name: tmse_count dtype: int64 - name: ptmse_count dtype: int64 - name: tmsi_count dtype: int64 - name: tce_count dtype: int64 - name: php_count dtype: int64 - name: dmnb_count dtype: int64 - name: dma_count dtype: int64 - name: cyclohexyl_count dtype: int64 - name: b-menthyl_count dtype: int64 - name: b-3-methylpent-3-yl_count dtype: int64 - name: 4-(3,6,9-trioxadecyl)oxybenzyl_count dtype: int64 - name: chx_count dtype: int64 - name: men_count dtype: int64 - name: mpe_count dtype: int64 - name: tegbz_count dtype: int64 - name: 9-fluoroenylmethyl_count dtype: int64 - name: 4-(N-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methyl-butyl]-amino)benzyl_count dtype: int64 - name: trimethylsilylethyl_count dtype: int64 - name: 4,5-dimethoxy-2-nitrobenzyloxycarbonyl_count dtype: int64 - name: pseudoprolines_count dtype: int64 - name: 2-hydroxy-4-methoxybenzyl_count dtype: int64 - name: 2,4-dimethoxybenzyl_count dtype: int64 - name: 2,4,6-trimethoxybenzyl_count dtype: int64 - name: 1-methyl-3-indolylmethyl_count dtype: int64 - name: 3,4-ethylene-dioxy-2-thenyl_count dtype: int64 - name: hmb_count dtype: int64 - name: tmob_count dtype: int64 - name: mim_count dtype: int64 - name: edot_count dtype: int64 - name: 4-methoxy-2-nitro-benzyl_count dtype: int64 - name: (6-hydroxy-3-oxido-1,3-benz[d]oxathiol-5-yl)methyl_count dtype: int64 - name: 2-hydroxy-4-methoxy-5-(methylsulfinyl)benzyl_count dtype: int64 - name: n-boc-n-methyl[2-(methylamino)ethyl]carbamoyl-hmb_count dtype: int64 - name: 9-xanthenyl_count dtype: int64 - name: cyclopropyldimethylcarbinyl_count dtype: int64 - name: 4,4-dimethoxybenzhydryl_count dtype: int64 - name: xan_count dtype: int64 - name: cpd_count dtype: int64 - name: mbh_count dtype: int64 - name: p-toluenesulfonyl_count dtype: int64 - name: 2,2,5,7,8-pentamethylchroman-6-sulfonyl_count dtype: int64 - name: 2,2,4,6,7-pentamethyl-2,3-dihydrobenzofuran-5-sulfonyl_count dtype: int64 - name: mesityl-2-sulfonyl_count dtype: int64 - name: 4-methoxy-2,3,6-trimethylphenylsulfonyl_count dtype: int64 - name: 1,2-dimethylindole-3-sulfonyl_count dtype: int64 - name: w,w-bis-tert-butyloxycarbonyl_count dtype: int64 - name: 5-dibenzosuberenyl_count dtype: int64 - name: 5-dibenzosuberyl_count dtype: int64 - name: 2-methoxy-5-dibenzosuberyl_count dtype: int64 - name: nitro_count dtype: int64 - name: tos_count dtype: int64 - name: pmc_count dtype: int64 - name: pbf_count dtype: int64 - name: mts_count dtype: int64 - name: mtr_count dtype: int64 - name: mis_count dtype: int64 - name: bis-boc_count dtype: int64 - name: suben_count dtype: int64 - name: sub_count dtype: int64 - name: mesub_count dtype: int64 - name: no2_count dtype: int64 - name: w,w-bis-benzyloxycarbonyl_count dtype: int64 - name: w,w-bis-allyloxycarbonyl_count dtype: int64 - name: z-small_count dtype: int64 - name: p-methylbenzyl_count dtype: int64 - name: p-methoxybenzyl_count dtype: int64 - name: monomethoxytrityl_count dtype: int64 - name: trimethoxybenzyl_count dtype: int64 - name: 2,2,4,6,7-pentamethyl-5-dihydrobenzofuranylmethyl_count dtype: int64 - name: 1-adamantyl_count dtype: int64 - name: meb_count dtype: int64 - name: mob_count dtype: int64 - name: mmt_count dtype: int64 - name: pmbf_count dtype: int64 - name: 1-ada_count dtype: int64 - name: 2-(2,4-dinitrophenyl)ethyl_count dtype: int64 - name: 9-fluororenylmethoxycarbonyl_count dtype: int64 - name: dnpe_count dtype: int64 - name: acetamidomethyl_count dtype: int64 - name: phenylacetamidomethyl_count dtype: int64 - name: 5-tert-butylmercapto_count dtype: int64 - name: 3-nitro-2-pyridinesulfenyl_count dtype: int64 - name: 2-pyridinesulfenyl_count dtype: int64 - name: N-allyloxycarbonyl-N-[2,3,5,6-tetrafluoro-4-(phenylthio)phenyl]]aminomethyl_count dtype: int64 - name: o-nitrobenzyl_count dtype: int64 - name: 4-picolyl_count dtype: int64 - name: ninhydrin_count dtype: int64 - name: acm_count dtype: int64 - name: phacm_count dtype: int64 - name: sbu_count dtype: int64 - name: npys_count dtype: int64 - name: s-pyr_count dtype: int64 - name: fsam_count dtype: int64 - name: onb_count dtype: int64 - name: nin_count dtype: int64 - name: n-tosyl_count dtype: int64 - name: n-trityl_count dtype: int64 - name: n-monomethoxytrityl_count dtype: int64 - name: n-methyltrityl_count dtype: int64 - name: n-tert-butyloxycarbonyl_count dtype: int64 - name: n-2,4-dimethylpent-3-yloxycarbonyl_count dtype: int64 - name: n-benzyloxymethyl_count dtype: int64 - name: n-tert-butoxymethyl_count dtype: int64 - name: ntos_count dtype: int64 - name: ntrt_count dtype: int64 - name: nmtt_count dtype: int64 - name: nmmt_count dtype: int64 - name: nboc_count dtype: int64 - name: ndoc_count dtype: int64 - name: nbom_count dtype: int64 - name: nbum_count dtype: int64 - name: N-9-fluorenylmethoxycarbonyl_count dtype: int64 - name: N-2,6-dimethoxybenzoyl_count dtype: int64 - name: dmbz_count dtype: int64 - name: N-2,4-dinitrophenyl_count dtype: int64 - name: dnp_count dtype: int64 - name: cyclohexyl;_count dtype: int64 - name: tert-butyldimethylsilyl_count dtype: int64 - name: tbdms_count dtype: int64 - name: tert-butyldiphenylsilyl_count dtype: int64 - name: propargyloxycarbonyl_count dtype: int64 - name: tbdps_count dtype: int64 - name: 2,6-dichlorobenzyl_count dtype: int64 - name: 2-bromobenzyl_count dtype: int64 - name: 2-bromobenzyloxycarbonyl_count dtype: int64 - name: 3-pentyl_count dtype: int64 - name: dcb_count dtype: int64 - name: brbn_count dtype: int64 - name: brz_count dtype: int64 - name: pen_count dtype: int64 - name: tegb_count dtype: int64 - name: boc-n-methyl-n-[2-(methylamino)ethyl]carbamoyl_count dtype: int64 - name: boc-nmec_count dtype: int64 - name: formyl_count dtype: int64 - name: cyclohexyloxycarbonyl_count dtype: int64 - name: for_count dtype: int64 - name: hoc_count dtype: int64 - name: cyclopropane_count dtype: int64 - name: spiropentane_count dtype: int64 - name: cyclobutane_count dtype: int64 - name: cyclopentane_count dtype: int64 - name: furan_count dtype: int64 - name: thiophene_count dtype: int64 - name: pyrrole_count dtype: int64 - name: 2H-pyrrole_count dtype: int64 - name: 3H-pyrrole_count dtype: int64 - name: pyrazole_count dtype: int64 - name: 2H-imidazole_count dtype: int64 - name: 1,2,3-triazole_count dtype: int64 - name: 1,2,4-triazole_count dtype: int64 - name: 1,2-dithiole_count dtype: int64 - name: 1,3-dithiole_count dtype: int64 - name: 3H-1,2-oxathiole_count dtype: int64 - name: isoxazole_count dtype: int64 - name: oxazole_count dtype: int64 - name: thiazole_count dtype: int64 - name: isothiazole_count dtype: int64 - name: 1,2,3-oxadiazole_count dtype: int64 - name: 1,2,4-oxadiazole_count dtype: int64 - name: 1,2,5-oxadiazole_count dtype: int64 - name: 1,3,4-oxadiazole_count dtype: int64 - name: 1,2,3,4-oxatriazole_count dtype: int64 - name: 1,2,3,5-oxatriazole_count dtype: int64 - name: 3H-1,2,3-dioxazole_count dtype: int64 - name: 1,2,4-dioxazole_count dtype: int64 - name: 1,3,2-dioxazole_count dtype: int64 - name: 1,3,4-dioxazole_count dtype: int64 - name: 5H-1,2,5-oxathiazole_count dtype: int64 - name: 1,3-oxathiole_count dtype: int64 - name: benzene_count dtype: int64 - name: cyclohexane_count dtype: int64 - name: 2H-pyran_count dtype: int64 - name: 4H-pyran_count dtype: int64 - name: 2H-pyran-2-one_count dtype: int64 - name: 4H-pyran-4-one_count dtype: int64 - name: 1,2-dioxin_count dtype: int64 - name: 1,3-dioxin_count dtype: int64 - name: pyridine_count dtype: int64 - name: pyridazine_count dtype: int64 - name: pyrimidine_count dtype: int64 - name: pyrazine_count dtype: int64 - name: piperazine_count dtype: int64 - name: 1,3,5-triazine_count dtype: int64 - name: 1,2,4-triazine_count dtype: int64 - name: 1,2,3-triazine_count dtype: int64 - name: 4H-1,2-Oxazine_count dtype: int64 - name: 2H-1,3-Oxazine_count dtype: int64 - name: 6H-1,3-Oxazine_count dtype: int64 - name: 6H-1,2-Oxazine_count dtype: int64 - name: 1,4-Oxazine_count dtype: int64 - name: 2H-1,2-Oxazine_count dtype: int64 - name: 4H-1,4-Oxazine_count dtype: int64 - name: 1,2,5-Oxathiazine_count dtype: int64 - name: 1,2,6-Oxathiazine_count dtype: int64 - name: 1,2,4-Oxadiazine_count dtype: int64 - name: 1,3,5-Oxadiazine_count dtype: int64 - name: morpholine_count dtype: int64 - name: azepine_count dtype: int64 - name: oxepin_count dtype: int64 - name: thiepin_count dtype: int64 - name: 4H-1,2-diazepine_count dtype: int64 - name: indene_count dtype: int64 - name: 2H-indene_count dtype: int64 - name: benzofuran_count dtype: int64 - name: isobenzofuran_count dtype: int64 - name: benzo[b]thiophene_count dtype: int64 - name: benzo[c]thiophene_count dtype: int64 - name: indole_count dtype: int64 - name: 3H-indole_count dtype: int64 - name: 1H-indole_count dtype: int64 - name: cyclopenta[b]pyridine_count dtype: int64 - name: pyrano[3,4-b]-pyrrole_count dtype: int64 - name: indazole_count dtype: int64 - name: benzisoxazole_count dtype: int64 - name: benzoxazole_count dtype: int64 - name: 2,1-benzisoxazole_count dtype: int64 - name: naphthalene_count dtype: int64 - name: 1,2,3,4-tetrahydronaphthalene_count dtype: int64 - name: octahydronaphthalene_count dtype: int64 - name: 2H-1-benzopyran_count dtype: int64 - name: 2H-1-benzopyran-2-one_count dtype: int64 - name: 4H-1-benzopyran-4-one_count dtype: int64 - name: 1H-2-benzopyran-1-one_count dtype: int64 - name: 3H-2-benzopyran-1-one_count dtype: int64 - name: quinoline_count dtype: int64 - name: isoquinoline_count dtype: int64 - name: cinnoline_count dtype: int64 - name: quinazoline_count dtype: int64 - name: 1,8-napthyhridine_count dtype: int64 - name: 1,7-napththyridine_count dtype: int64 - name: 1,5-napththridine_count dtype: int64 - name: 1,6-napthyridine_count dtype: int64 - name: 2H-1,3-benzoxazine_count dtype: int64 - name: 2H-1,4-benzoxazine_count dtype: int64 - name: 1H-2,3-benzoxazine_count dtype: int64 - name: 4H-3,1-benzoxazine_count dtype: int64 - name: 2H-1,2-benzoxazine_count dtype: int64 - name: 4H-1,3-benzoxazine_count dtype: int64 - name: anthracene_count dtype: int64 - name: phenanthrene_count dtype: int64 - name: phenalene_count dtype: int64 - name: fluorene_count dtype: int64 - name: carbazole_count dtype: int64 - name: xanthene_count dtype: int64 - name: acridine_count dtype: int64 - name: norpinane_count dtype: int64 - name: 7H-purine_count dtype: int64 - name: steroid_ring_system_count dtype: int64 - name: imidazole_count dtype: int64 - name: thiazol-2-amine_count dtype: int64 - name: tetrazole_count dtype: int64 - name: cytosine_count dtype: int64 - name: adenine_count dtype: int64 - name: 5-methylindole_count dtype: int64 - name: isocaffeine_count dtype: int64 - name: tetrazolethiol_count dtype: int64 - name: 3-methylisoxazole_count dtype: int64 - name: 1-methylimidazole_count dtype: int64 - name: 2-methylimidazole_count dtype: int64 - name: guanine_count dtype: int64 - name: tosufloxacin_count dtype: int64 - name: acetamido_count dtype: int64 - name: acetoacetyl_count dtype: int64 - name: acetyl_count dtype: int64 - name: acryloyl_count dtype: int64 - name: alanyl_count dtype: int64 - name: beta-alanyl_count dtype: int64 - name: allylidene_count dtype: int64 - name: amidino_count dtype: int64 - name: amino_count dtype: int64 - name: amyl_count dtype: int64 - name: anilino_count dtype: int64 - name: anisidino_count dtype: int64 - name: anthranoyl_count dtype: int64 - name: arsino_count dtype: int64 - name: azelaoyl_count dtype: int64 - name: azido_count dtype: int64 - name: azo_count dtype: int64 - name: azoxy_count dtype: int64 - name: benzal_count dtype: int64 - name: benzamido_count dtype: int64 - name: benzhydrol_count dtype: int64 - name: benzoxy_count dtype: int64 - name: benzoyl_count dtype: int64 - name: benzylidene_count dtype: int64 - name: benzylidyne_count dtype: int64 - name: biphenylyl_count dtype: int64 - name: biphenylene_count dtype: int64 - name: butoxy_count dtype: int64 - name: sec-butoxy_count dtype: int64 - name: tert-butoxy_count dtype: int64 - name: butyl_count dtype: int64 - name: sec-butyl_count dtype: int64 - name: butyryl_count dtype: int64 - name: caproyl_count dtype: int64 - name: capryl_count dtype: int64 - name: capryloyl_count dtype: int64 - name: carbamido_count dtype: int64 - name: carbamoyl_count dtype: int64 - name: carbamyl_count dtype: int64 - name: carbazoyl_count dtype: int64 - name: carbethoxy_count dtype: int64 - name: carbonyl_count dtype: int64 - name: carboxy_count dtype: int64 - name: cetyl_count dtype: int64 - name: chloroformyl_count dtype: int64 - name: cinnamoyl_count dtype: int64 - name: cinnamyl_count dtype: int64 - name: cinnamylidene_count dtype: int64 - name: cresyl_count dtype: int64 - name: crotonoyl_count dtype: int64 - name: crotyl_count dtype: int64 - name: cyanamido_count dtype: int64 - name: cyanato_count dtype: int64 - name: cyano_count dtype: int64 - name: decanedioyl_count dtype: int64 - name: decanoyl_count dtype: int64 - name: diazo_count dtype: int64 - name: diazoamino_count dtype: int64 - name: disilanyl_count dtype: int64 - name: disiloxanyloxy_count dtype: int64 - name: disulfinyl_count dtype: int64 - name: dithio_count dtype: int64 - name: enanthoyl_count dtype: int64 - name: epoxy_count dtype: int64 - name: ethenyl_count dtype: int64 - name: ethynyl_count dtype: int64 - name: ethoxy_count dtype: int64 - name: ethylene_count dtype: int64 - name: ethylidene_count dtype: int64 - name: ethylthio_count dtype: int64 - name: formamido_count dtype: int64 - name: furmaroyl_count dtype: int64 - name: furfuryl_count dtype: int64 - name: furfurylidene_count dtype: int64 - name: glutamoyl_count dtype: int64 - name: glutaryl_count dtype: int64 - name: glycylamino_count dtype: int64 - name: glycoloyl_count dtype: int64 - name: glycyl_count dtype: int64 - name: glyoxyoyl_count dtype: int64 - name: guanidino_count dtype: int64 - name: guanyl_count dtype: int64 - name: heptadecanoyl_count dtype: int64 - name: heptanamido_count dtype: int64 - name: heptanoyl_count dtype: int64 - name: hexadecanoyl_count dtype: int64 - name: hexamethylene_count dtype: int64 - name: hexanedioyl_count dtype: int64 - name: hippuryl_count dtype: int64 - name: hydrazino_count dtype: int64 - name: hydrazo_count dtype: int64 - name: hydrocinnamoyl_count dtype: int64 - name: hydroperoxy_count dtype: int64 - name: hydroxyamino_count dtype: int64 - name: imino_count dtype: int64 - name: iodoso_count dtype: int64 - name: iodyl_count dtype: int64 - name: isoamyl_count dtype: int64 - name: isobutenyl_count dtype: int64 - name: isobutoxy_count dtype: int64 - name: isobutyl_count dtype: int64 - name: isobutylidene_count dtype: int64 - name: isobutyryl_count dtype: int64 - name: isocyanato_count dtype: int64 - name: isocyano_count dtype: int64 - name: isohexyl_count dtype: int64 - name: isoleucyl_count dtype: int64 - name: isonitroso_count dtype: int64 - name: isopentyl_count dtype: int64 - name: isopentylidene_count dtype: int64 - name: isopropenyl_count dtype: int64 - name: isopropoxy_count dtype: int64 - name: isopropyl_count dtype: int64 - name: isopropylidene_count dtype: int64 - name: isothiocynato_count dtype: int64 - name: isovaleryl_count dtype: int64 - name: lactoyl_count dtype: int64 - name: lauroyl_count dtype: int64 - name: lauryl_count dtype: int64 - name: leucyl_count dtype: int64 - name: levulinoyl_count dtype: int64 - name: malonyl_count dtype: int64 - name: mandeloyl_count dtype: int64 - name: mercapto_count dtype: int64 - name: mesityl_count dtype: int64 - name: methacryloyl_count dtype: int64 - name: methallyl_count dtype: int64 - name: methionyl_count dtype: int64 - name: methoxy_count dtype: int64 - name: methylene_count dtype: int64 - name: methylthio_count dtype: int64 - name: myristoyl_count dtype: int64 - name: myristyl_count dtype: int64 - name: naphthyl_count dtype: int64 - name: naphthylene_count dtype: int64 - name: neopentyl_count dtype: int64 - name: nitramino_count dtype: int64 - name: nitrosamino_count dtype: int64 - name: nitroso_count dtype: int64 - name: nonanoyl_count dtype: int64 - name: oleoyl_count dtype: int64 - name: oxalyl_count dtype: int64 - name: oxo_count dtype: int64 - name: palmitoyl_count dtype: int64 - name: pentamethylene_count dtype: int64 - name: pentyl_count dtype: int64 - name: tert-pentyl_count dtype: int64 - name: phenacylidene_count dtype: int64 - name: phenethyl_count dtype: int64 - name: phenoxy_count dtype: int64 - name: phenyl_count dtype: int64 - name: phenylene_count dtype: int64 - name: phosphino_count dtype: int64 - name: phosphinyl_count dtype: int64 - name: phospho_count dtype: int64 - name: phosphono_count dtype: int64 - name: phthaloyl_count dtype: int64 - name: picryl_count dtype: int64 - name: pimeloyl_count dtype: int64 - name: piperidino_count dtype: int64 - name: pivaloyl_count dtype: int64 - name: prenyl_count dtype: int64 - name: propargyl_count dtype: int64 - name: 1-propenyl_count dtype: int64 - name: 2-propenyl_count dtype: int64 - name: propionyl_count dtype: int64 - name: propoxy_count dtype: int64 - name: propyl_count dtype: int64 - name: propylidene_count dtype: int64 - name: pyrryl_count dtype: int64 - name: salicyloyl_count dtype: int64 - name: selenyl_count dtype: int64 - name: seryl_count dtype: int64 - name: siloxy_count dtype: int64 - name: silyl_count dtype: int64 - name: silyene_count dtype: int64 - name: sorboyl_count dtype: int64 - name: stearoyl_count dtype: int64 - name: stearyl_count dtype: int64 - name: styryl_count dtype: int64 - name: suberoyl_count dtype: int64 - name: succinyl_count dtype: int64 - name: sulfamino_count dtype: int64 - name: sulfamoyl_count dtype: int64 - name: sulfanilyl_count dtype: int64 - name: sulfeno_count dtype: int64 - name: sulfhydryl_count dtype: int64 - name: sulfinyl_count dtype: int64 - name: sulfo_count dtype: int64 - name: sulfonyl_count dtype: int64 - name: terephthaloyl_count dtype: int64 - name: tetramethylene_count dtype: int64 - name: thienyl_count dtype: int64 - name: thiocarbonyl_count dtype: int64 - name: thiocarboxy_count dtype: int64 - name: thiocyanato_count dtype: int64 - name: thionyl_count dtype: int64 - name: threonyl_count dtype: int64 - name: toluidino_count dtype: int64 - name: toluoyl_count dtype: int64 - name: tolyl_count dtype: int64 - name: alpha-tolyl_count dtype: int64 - name: tolylene_count dtype: int64 - name: tosyl_count dtype: int64 - name: triazano_count dtype: int64 - name: trimethylene_count dtype: int64 - name: valeryl_count dtype: int64 - name: valyl_count dtype: int64 - name: vinyl_count dtype: int64 - name: vinylidene_count dtype: int64 - name: xylidino_count dtype: int64 - name: xylyl_count dtype: int64 - name: xylylene_count dtype: int64 - name: propiolamide_count dtype: int64 - name: fumarate ester_count dtype: int64 - name: allenamide_count dtype: int64 - name: propiolonitrile_count dtype: int64 - name: propargylamide_count dtype: int64 - name: arylsulfonyl bicyclobutane_count dtype: int64 - name: haloalkane_count dtype: int64 - name: alpha-halomethyl_count dtype: int64 - name: alpha-haloamide_count dtype: int64 - name: alpha-haloester_count dtype: int64 - name: epoxide_count dtype: int64 - name: aziridine_count dtype: int64 - name: nitroalkane_count dtype: int64 - name: acrylamide_count dtype: int64 - name: cyanoenone_count dtype: int64 - name: aldehyde_count dtype: int64 - name: ketone_count dtype: int64 - name: nitrile_count dtype: int64 - name: cyanamide_count dtype: int64 - name: isothicyanate_count dtype: int64 - name: sulfone_count dtype: int64 - name: sulfonyl fluoride_count dtype: int64 - name: sulfonimidoyl fluoride_count dtype: int64 - name: aryl fluorosulfate_count dtype: int64 - name: ester_count dtype: int64 - name: sulfonamide_count dtype: int64 - name: 2-carbonyl arylboronic acid_count dtype: int64 - name: n-methyl isoxazolium_count dtype: int64 - name: oxaziridine_count dtype: int64 - name: carboxyl_count dtype: int64 - name: ether_count dtype: int64 - name: alkanol_count dtype: int64 - name: thiol_count dtype: int64 - name: halogen_count dtype: int64 - name: amine_count dtype: int64 - name: amide_count dtype: int64 - name: num_valence_electrons dtype: int64 - name: rotable_proportion dtype: float64 - name: non_rotable_proportion dtype: float64 - name: num_unspecified_bond dtype: float64 - name: num_single_bonds dtype: float64 - name: num_double_bonds dtype: float64 - name: num_triple_bonds dtype: float64 - name: num_quadruple_bonds dtype: float64 - name: num_quintuple_bonds dtype: float64 - name: num_hextuple_bonds dtype: float64 - name: num_oneandahalf_bonds dtype: float64 - name: num_twoandahalf_bonds dtype: float64 - name: num_threeandahalf_bonds dtype: float64 - name: num_fourandahalf_bonds dtype: float64 - name: num_fiveandahalf_bonds dtype: float64 - name: num_aromatic_bonds dtype: float64 - name: num_ionic_bonds dtype: float64 - name: num_hydrogen_bonds dtype: float64 - name: num_threecenter_bonds dtype: float64 - name: num_dativeone_bonds dtype: float64 - name: num_dative_bonds dtype: float64 - name: num_other_bonds dtype: float64 - name: num_zero_bonds dtype: float64 - name: num_bonds dtype: int64 - name: molecular_formula dtype: string - name: monoisotopic_molecular_mass dtype: float64 - name: carbon_mass dtype: float64 - name: hydrogen_mass dtype: float64 - name: nitrogen_mass dtype: float64 - name: oxygen_mass dtype: float64 - name: num_carbon_atoms dtype: int64 - name: num_hydrogen_atoms dtype: int64 - name: num_nitrogen_atoms dtype: int64 - name: num_oxygen_atoms dtype: int64 - name: num_hydrogen_bond_acceptors dtype: int64 - name: num_hydrogen_bond_donors dtype: int64 - name: num_lipinski_violations dtype: int64 - name: inertial_shape_factor dtype: float64 - name: eccentricity dtype: float64 - name: asphericity dtype: float64 - name: npr1_value dtype: float64 - name: npr2_value dtype: float64 - name: pmi1_value dtype: float64 - name: pmi2_value dtype: float64 - name: pmi3_value dtype: float64 - name: num_chiral_centers dtype: int64 - name: representation dtype: string splits: - name: train num_bytes: 2760228 num_examples: 499 download_size: 518564 dataset_size: 2760228 - config_name: rdkit_feat_11 features: - name: tert-butyloxycarbonyl_count dtype: int64 - name: representation_type dtype: string - name: trityl_count dtype: int64 - name: 3,5-dimethoxyphenylisoproxycarbonyl_count dtype: int64 - name: 2-(4-biphenyl)isopropoxycarbonyl_count dtype: int64 - name: 2-nitrophenylsulfenyl_count dtype: int64 - name: boc_count dtype: int64 - name: trt_count dtype: int64 - name: ddz_count dtype: int64 - name: bpoc_count dtype: int64 - name: nps_count dtype: int64 - name: 9-fluorenylmethoxycarbonyl_count dtype: int64 - name: 2-(4-nitrophenylsulfonyl)ethoxycarbonyl_count dtype: int64 - name: (1,1-dioxobenzo[b]thiophene-2-yl)methyloxycarbonyl_count dtype: int64 - name: (1,1-dioxonaptho[1,2-b]thiophene-2-yl)methyloxycarbonyl_count dtype: int64 - name: 1-(4,4-dimethyl-2,6-dioxocyclohex-1-ylidene)-3-methylbutyl_count dtype: int64 - name: 2,7-di-tert-butyl-fmoc_count dtype: int64 - name: 2-fluoro-fmoc_count dtype: int64 - name: 2-monoisooctyl-fmoc_count dtype: int64 - name: 2,7-diisooctyl-fmoc_count dtype: int64 - name: tetrachlorophthaloyl_count dtype: int64 - name: 2-[phenyl(methyl)sulfonio])ethyloxycarbonyltetrafluoroborate_count dtype: int64 - name: ethanesulfonylethoxycarbonyl_count dtype: int64 - name: 2-(4-sulfophenylsulfonyl)ethoxycarbonyl_count dtype: int64 - name: fmoc_count dtype: int64 - name: nsc_count dtype: int64 - name: bsmoc_count dtype: int64 - name: alpha-nsmoc_count dtype: int64 - name: ivdde_count dtype: int64 - name: fmoc*_count dtype: int64 - name: fmoc(fmoc(2f))_count dtype: int64 - name: mio-fmoc_count dtype: int64 - name: dio-fmoc_count dtype: int64 - name: tcp_count dtype: int64 - name: pms_count dtype: int64 - name: esc_count dtype: int64 - name: sps_count dtype: int64 - name: benzyloxycarbonyl_count dtype: int64 - name: allyloxycarbonyl_count dtype: int64 - name: o-nitrobenzenesulfonyl_count dtype: int64 - name: 2,4-dinitrobenzenesulfonyl_count dtype: int64 - name: benzothiazole-2-sulfonyl_count dtype: int64 - name: 2,2,2-trichloroethyloxycarbonyl_count dtype: int64 - name: dithiasuccinoyl_count dtype: int64 - name: p-nitrobenzyloxycarbonyl_count dtype: int64 - name: alpha-azidoacids_count dtype: int64 - name: proparglyoxycarbonyl_count dtype: int64 - name: o-nitrobenzylcarbonyl_count dtype: int64 - name: 4-nitroveratryloxycarbonyl_count dtype: int64 - name: 2-(2-nitrophenyl)propyloxycarbonyl_count dtype: int64 - name: 2-(3,4-methylenedioxy-6-nitrophenyl)propyloxycarbonyl_count dtype: int64 - name: 9-(4-bromophenyl)-9-fluorenyl_count dtype: int64 - name: azidomethoxycarbonyl_count dtype: int64 - name: hexafluoroacetone_count dtype: int64 - name: Z_count dtype: int64 - name: alloc_count dtype: int64 - name: o-nbs_count dtype: int64 - name: d-nbs_count dtype: int64 - name: bts_count dtype: int64 - name: troc_count dtype: int64 - name: dts_count dtype: int64 - name: pnz_count dtype: int64 - name: poc_count dtype: int64 - name: onz_count dtype: int64 - name: nvoc_count dtype: int64 - name: nppoc_count dtype: int64 - name: mnppoc_count dtype: int64 - name: brphf_count dtype: int64 - name: azoc_count dtype: int64 - name: hfa_count dtype: int64 - name: 2-chlorobenzyloxycarbonyl_count dtype: int64 - name: 4-methyltrityl_count dtype: int64 - name: cl-z_count dtype: int64 - name: mtt_count dtype: int64 - name: 1-(4,4-dimethyl-2,6-dioxocylohex-1-ylidene)-3-methylbutyl_count dtype: int64 - name: trifluoroacetyl_count dtype: int64 - name: 2-(methylsulfonyl)ethoxycarbonyl_count dtype: int64 - name: tfa_count dtype: int64 - name: msc_count dtype: int64 - name: phenyldisulphanylethyloxycarbonyl_count dtype: int64 - name: 2-pyridyldisulphanylethyloxycarbonyl_count dtype: int64 - name: phdec_count dtype: int64 - name: pydec_count dtype: int64 - name: tert-butyl_count dtype: int64 - name: 2-chlorotrityl_count dtype: int64 - name: 2-4-dimethyoxybenzyl_count dtype: int64 - name: 2-phenylisopropyl_count dtype: int64 - name: 5-phenyl-3,4-ethylenedioxythenyl_count dtype: int64 - name: bu_count dtype: int64 - name: 2-cl-trt_count dtype: int64 - name: dmb_count dtype: int64 - name: 2-ph-pr_count dtype: int64 - name: phenyl-edotn_count dtype: int64 - name: 9-fluorenylmethyl_count dtype: int64 - name: 4-(N-[1-(4,4-dimethyl-2,6-dioxocylocheylidene)-3-methylbutyl]-amino)benzyl_count dtype: int64 - name: methyl_count dtype: int64 - name: ethyl_count dtype: int64 - name: carbamoylmethyl_count dtype: int64 - name: fm_count dtype: int64 - name: dmab_count dtype: int64 - name: me_count dtype: int64 - name: et_count dtype: int64 - name: cam_count dtype: int64 - name: allyl_count dtype: int64 - name: benzyl_count dtype: int64 - name: phenacyl_count dtype: int64 - name: p-nitrobenzyl_count dtype: int64 - name: 2-trimethylsilyethyl_count dtype: int64 - name: (2-phenyl-2-trimethylsilyl)ethyl_count dtype: int64 - name: 2-(trimethylsilyl)isopropyl_count dtype: int64 - name: 2,2,2-trichloroethyl_count dtype: int64 - name: p-hydroxyphenacyl_count dtype: int64 - name: 4,5-dimethyoxy-2-nitrobenzyl_count dtype: int64 - name: 1,1-dimethylallyl_count dtype: int64 - name: pentaaminecobalt_III_count dtype: int64 - name: al_count dtype: int64 - name: bn_count dtype: int64 - name: pac_count dtype: int64 - name: pnb_count dtype: int64 - name: tmse_count dtype: int64 - name: ptmse_count dtype: int64 - name: tmsi_count dtype: int64 - name: tce_count dtype: int64 - name: php_count dtype: int64 - name: dmnb_count dtype: int64 - name: dma_count dtype: int64 - name: cyclohexyl_count dtype: int64 - name: b-menthyl_count dtype: int64 - name: b-3-methylpent-3-yl_count dtype: int64 - name: 4-(3,6,9-trioxadecyl)oxybenzyl_count dtype: int64 - name: chx_count dtype: int64 - name: men_count dtype: int64 - name: mpe_count dtype: int64 - name: tegbz_count dtype: int64 - name: 9-fluoroenylmethyl_count dtype: int64 - name: 4-(N-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methyl-butyl]-amino)benzyl_count dtype: int64 - name: trimethylsilylethyl_count dtype: int64 - name: 4,5-dimethoxy-2-nitrobenzyloxycarbonyl_count dtype: int64 - name: pseudoprolines_count dtype: int64 - name: 2-hydroxy-4-methoxybenzyl_count dtype: int64 - name: 2,4-dimethoxybenzyl_count dtype: int64 - name: 2,4,6-trimethoxybenzyl_count dtype: int64 - name: 1-methyl-3-indolylmethyl_count dtype: int64 - name: 3,4-ethylene-dioxy-2-thenyl_count dtype: int64 - name: hmb_count dtype: int64 - name: tmob_count dtype: int64 - name: mim_count dtype: int64 - name: edot_count dtype: int64 - name: 4-methoxy-2-nitro-benzyl_count dtype: int64 - name: (6-hydroxy-3-oxido-1,3-benz[d]oxathiol-5-yl)methyl_count dtype: int64 - name: 2-hydroxy-4-methoxy-5-(methylsulfinyl)benzyl_count dtype: int64 - name: n-boc-n-methyl[2-(methylamino)ethyl]carbamoyl-hmb_count dtype: int64 - name: 9-xanthenyl_count dtype: int64 - name: cyclopropyldimethylcarbinyl_count dtype: int64 - name: 4,4-dimethoxybenzhydryl_count dtype: int64 - name: xan_count dtype: int64 - name: cpd_count dtype: int64 - name: mbh_count dtype: int64 - name: p-toluenesulfonyl_count dtype: int64 - name: 2,2,5,7,8-pentamethylchroman-6-sulfonyl_count dtype: int64 - name: 2,2,4,6,7-pentamethyl-2,3-dihydrobenzofuran-5-sulfonyl_count dtype: int64 - name: mesityl-2-sulfonyl_count dtype: int64 - name: 4-methoxy-2,3,6-trimethylphenylsulfonyl_count dtype: int64 - name: 1,2-dimethylindole-3-sulfonyl_count dtype: int64 - name: w,w-bis-tert-butyloxycarbonyl_count dtype: int64 - name: 5-dibenzosuberenyl_count dtype: int64 - name: 5-dibenzosuberyl_count dtype: int64 - name: 2-methoxy-5-dibenzosuberyl_count dtype: int64 - name: nitro_count dtype: int64 - name: tos_count dtype: int64 - name: pmc_count dtype: int64 - name: pbf_count dtype: int64 - name: mts_count dtype: int64 - name: mtr_count dtype: int64 - name: mis_count dtype: int64 - name: bis-boc_count dtype: int64 - name: suben_count dtype: int64 - name: sub_count dtype: int64 - name: mesub_count dtype: int64 - name: no2_count dtype: int64 - name: w,w-bis-benzyloxycarbonyl_count dtype: int64 - name: w,w-bis-allyloxycarbonyl_count dtype: int64 - name: z-small_count dtype: int64 - name: p-methylbenzyl_count dtype: int64 - name: p-methoxybenzyl_count dtype: int64 - name: monomethoxytrityl_count dtype: int64 - name: trimethoxybenzyl_count dtype: int64 - name: 2,2,4,6,7-pentamethyl-5-dihydrobenzofuranylmethyl_count dtype: int64 - name: 1-adamantyl_count dtype: int64 - name: meb_count dtype: int64 - name: mob_count dtype: int64 - name: mmt_count dtype: int64 - name: pmbf_count dtype: int64 - name: 1-ada_count dtype: int64 - name: 2-(2,4-dinitrophenyl)ethyl_count dtype: int64 - name: 9-fluororenylmethoxycarbonyl_count dtype: int64 - name: dnpe_count dtype: int64 - name: acetamidomethyl_count dtype: int64 - name: phenylacetamidomethyl_count dtype: int64 - name: 5-tert-butylmercapto_count dtype: int64 - name: 3-nitro-2-pyridinesulfenyl_count dtype: int64 - name: 2-pyridinesulfenyl_count dtype: int64 - name: N-allyloxycarbonyl-N-[2,3,5,6-tetrafluoro-4-(phenylthio)phenyl]]aminomethyl_count dtype: int64 - name: o-nitrobenzyl_count dtype: int64 - name: 4-picolyl_count dtype: int64 - name: ninhydrin_count dtype: int64 - name: acm_count dtype: int64 - name: phacm_count dtype: int64 - name: sbu_count dtype: int64 - name: npys_count dtype: int64 - name: s-pyr_count dtype: int64 - name: fsam_count dtype: int64 - name: onb_count dtype: int64 - name: nin_count dtype: int64 - name: n-tosyl_count dtype: int64 - name: n-trityl_count dtype: int64 - name: n-monomethoxytrityl_count dtype: int64 - name: n-methyltrityl_count dtype: int64 - name: n-tert-butyloxycarbonyl_count dtype: int64 - name: n-2,4-dimethylpent-3-yloxycarbonyl_count dtype: int64 - name: n-benzyloxymethyl_count dtype: int64 - name: n-tert-butoxymethyl_count dtype: int64 - name: ntos_count dtype: int64 - name: ntrt_count dtype: int64 - name: nmtt_count dtype: int64 - name: nmmt_count dtype: int64 - name: nboc_count dtype: int64 - name: ndoc_count dtype: int64 - name: nbom_count dtype: int64 - name: nbum_count dtype: int64 - name: N-9-fluorenylmethoxycarbonyl_count dtype: int64 - name: N-2,6-dimethoxybenzoyl_count dtype: int64 - name: dmbz_count dtype: int64 - name: N-2,4-dinitrophenyl_count dtype: int64 - name: dnp_count dtype: int64 - name: cyclohexyl;_count dtype: int64 - name: tert-butyldimethylsilyl_count dtype: int64 - name: tbdms_count dtype: int64 - name: tert-butyldiphenylsilyl_count dtype: int64 - name: propargyloxycarbonyl_count dtype: int64 - name: tbdps_count dtype: int64 - name: 2,6-dichlorobenzyl_count dtype: int64 - name: 2-bromobenzyl_count dtype: int64 - name: 2-bromobenzyloxycarbonyl_count dtype: int64 - name: 3-pentyl_count dtype: int64 - name: dcb_count dtype: int64 - name: brbn_count dtype: int64 - name: brz_count dtype: int64 - name: pen_count dtype: int64 - name: tegb_count dtype: int64 - name: boc-n-methyl-n-[2-(methylamino)ethyl]carbamoyl_count dtype: int64 - name: boc-nmec_count dtype: int64 - name: formyl_count dtype: int64 - name: cyclohexyloxycarbonyl_count dtype: int64 - name: for_count dtype: int64 - name: hoc_count dtype: int64 - name: cyclopropane_count dtype: int64 - name: spiropentane_count dtype: int64 - name: cyclobutane_count dtype: int64 - name: cyclopentane_count dtype: int64 - name: furan_count dtype: int64 - name: thiophene_count dtype: int64 - name: pyrrole_count dtype: int64 - name: 2H-pyrrole_count dtype: int64 - name: 3H-pyrrole_count dtype: int64 - name: pyrazole_count dtype: int64 - name: 2H-imidazole_count dtype: int64 - name: 1,2,3-triazole_count dtype: int64 - name: 1,2,4-triazole_count dtype: int64 - name: 1,2-dithiole_count dtype: int64 - name: 1,3-dithiole_count dtype: int64 - name: 3H-1,2-oxathiole_count dtype: int64 - name: isoxazole_count dtype: int64 - name: oxazole_count dtype: int64 - name: thiazole_count dtype: int64 - name: isothiazole_count dtype: int64 - name: 1,2,3-oxadiazole_count dtype: int64 - name: 1,2,4-oxadiazole_count dtype: int64 - name: 1,2,5-oxadiazole_count dtype: int64 - name: 1,3,4-oxadiazole_count dtype: int64 - name: 1,2,3,4-oxatriazole_count dtype: int64 - name: 1,2,3,5-oxatriazole_count dtype: int64 - name: 3H-1,2,3-dioxazole_count dtype: int64 - name: 1,2,4-dioxazole_count dtype: int64 - name: 1,3,2-dioxazole_count dtype: int64 - name: 1,3,4-dioxazole_count dtype: int64 - name: 5H-1,2,5-oxathiazole_count dtype: int64 - name: 1,3-oxathiole_count dtype: int64 - name: benzene_count dtype: int64 - name: cyclohexane_count dtype: int64 - name: 2H-pyran_count dtype: int64 - name: 4H-pyran_count dtype: int64 - name: 2H-pyran-2-one_count dtype: int64 - name: 4H-pyran-4-one_count dtype: int64 - name: 1,2-dioxin_count dtype: int64 - name: 1,3-dioxin_count dtype: int64 - name: pyridine_count dtype: int64 - name: pyridazine_count dtype: int64 - name: pyrimidine_count dtype: int64 - name: pyrazine_count dtype: int64 - name: piperazine_count dtype: int64 - name: 1,3,5-triazine_count dtype: int64 - name: 1,2,4-triazine_count dtype: int64 - name: 1,2,3-triazine_count dtype: int64 - name: 4H-1,2-Oxazine_count dtype: int64 - name: 2H-1,3-Oxazine_count dtype: int64 - name: 6H-1,3-Oxazine_count dtype: int64 - name: 6H-1,2-Oxazine_count dtype: int64 - name: 1,4-Oxazine_count dtype: int64 - name: 2H-1,2-Oxazine_count dtype: int64 - name: 4H-1,4-Oxazine_count dtype: int64 - name: 1,2,5-Oxathiazine_count dtype: int64 - name: 1,2,6-Oxathiazine_count dtype: int64 - name: 1,2,4-Oxadiazine_count dtype: int64 - name: 1,3,5-Oxadiazine_count dtype: int64 - name: morpholine_count dtype: int64 - name: azepine_count dtype: int64 - name: oxepin_count dtype: int64 - name: thiepin_count dtype: int64 - name: 4H-1,2-diazepine_count dtype: int64 - name: indene_count dtype: int64 - name: 2H-indene_count dtype: int64 - name: benzofuran_count dtype: int64 - name: isobenzofuran_count dtype: int64 - name: benzo[b]thiophene_count dtype: int64 - name: benzo[c]thiophene_count dtype: int64 - name: indole_count dtype: int64 - name: 3H-indole_count dtype: int64 - name: 1H-indole_count dtype: int64 - name: cyclopenta[b]pyridine_count dtype: int64 - name: pyrano[3,4-b]-pyrrole_count dtype: int64 - name: indazole_count dtype: int64 - name: benzisoxazole_count dtype: int64 - name: benzoxazole_count dtype: int64 - name: 2,1-benzisoxazole_count dtype: int64 - name: naphthalene_count dtype: int64 - name: 1,2,3,4-tetrahydronaphthalene_count dtype: int64 - name: octahydronaphthalene_count dtype: int64 - name: 2H-1-benzopyran_count dtype: int64 - name: 2H-1-benzopyran-2-one_count dtype: int64 - name: 4H-1-benzopyran-4-one_count dtype: int64 - name: 1H-2-benzopyran-1-one_count dtype: int64 - name: 3H-2-benzopyran-1-one_count dtype: int64 - name: quinoline_count dtype: int64 - name: isoquinoline_count dtype: int64 - name: cinnoline_count dtype: int64 - name: quinazoline_count dtype: int64 - name: 1,8-napthyhridine_count dtype: int64 - name: 1,7-napththyridine_count dtype: int64 - name: 1,5-napththridine_count dtype: int64 - name: 1,6-napthyridine_count dtype: int64 - name: 2H-1,3-benzoxazine_count dtype: int64 - name: 2H-1,4-benzoxazine_count dtype: int64 - name: 1H-2,3-benzoxazine_count dtype: int64 - name: 4H-3,1-benzoxazine_count dtype: int64 - name: 2H-1,2-benzoxazine_count dtype: int64 - name: 4H-1,3-benzoxazine_count dtype: int64 - name: anthracene_count dtype: int64 - name: phenanthrene_count dtype: int64 - name: phenalene_count dtype: int64 - name: fluorene_count dtype: int64 - name: carbazole_count dtype: int64 - name: xanthene_count dtype: int64 - name: acridine_count dtype: int64 - name: norpinane_count dtype: int64 - name: 7H-purine_count dtype: int64 - name: steroid_ring_system_count dtype: int64 - name: imidazole_count dtype: int64 - name: thiazol-2-amine_count dtype: int64 - name: tetrazole_count dtype: int64 - name: cytosine_count dtype: int64 - name: adenine_count dtype: int64 - name: 5-methylindole_count dtype: int64 - name: isocaffeine_count dtype: int64 - name: tetrazolethiol_count dtype: int64 - name: 3-methylisoxazole_count dtype: int64 - name: 1-methylimidazole_count dtype: int64 - name: 2-methylimidazole_count dtype: int64 - name: guanine_count dtype: int64 - name: tosufloxacin_count dtype: int64 - name: acetamido_count dtype: int64 - name: acetoacetyl_count dtype: int64 - name: acetyl_count dtype: int64 - name: acryloyl_count dtype: int64 - name: alanyl_count dtype: int64 - name: beta-alanyl_count dtype: int64 - name: allylidene_count dtype: int64 - name: amidino_count dtype: int64 - name: amino_count dtype: int64 - name: amyl_count dtype: int64 - name: anilino_count dtype: int64 - name: anisidino_count dtype: int64 - name: anthranoyl_count dtype: int64 - name: arsino_count dtype: int64 - name: azelaoyl_count dtype: int64 - name: azido_count dtype: int64 - name: azo_count dtype: int64 - name: azoxy_count dtype: int64 - name: benzal_count dtype: int64 - name: benzamido_count dtype: int64 - name: benzhydrol_count dtype: int64 - name: benzoxy_count dtype: int64 - name: benzoyl_count dtype: int64 - name: benzylidene_count dtype: int64 - name: benzylidyne_count dtype: int64 - name: biphenylyl_count dtype: int64 - name: biphenylene_count dtype: int64 - name: butoxy_count dtype: int64 - name: sec-butoxy_count dtype: int64 - name: tert-butoxy_count dtype: int64 - name: butyl_count dtype: int64 - name: sec-butyl_count dtype: int64 - name: butyryl_count dtype: int64 - name: caproyl_count dtype: int64 - name: capryl_count dtype: int64 - name: capryloyl_count dtype: int64 - name: carbamido_count dtype: int64 - name: carbamoyl_count dtype: int64 - name: carbamyl_count dtype: int64 - name: carbazoyl_count dtype: int64 - name: carbethoxy_count dtype: int64 - name: carbonyl_count dtype: int64 - name: carboxy_count dtype: int64 - name: cetyl_count dtype: int64 - name: chloroformyl_count dtype: int64 - name: cinnamoyl_count dtype: int64 - name: cinnamyl_count dtype: int64 - name: cinnamylidene_count dtype: int64 - name: cresyl_count dtype: int64 - name: crotonoyl_count dtype: int64 - name: crotyl_count dtype: int64 - name: cyanamido_count dtype: int64 - name: cyanato_count dtype: int64 - name: cyano_count dtype: int64 - name: decanedioyl_count dtype: int64 - name: decanoyl_count dtype: int64 - name: diazo_count dtype: int64 - name: diazoamino_count dtype: int64 - name: disilanyl_count dtype: int64 - name: disiloxanyloxy_count dtype: int64 - name: disulfinyl_count dtype: int64 - name: dithio_count dtype: int64 - name: enanthoyl_count dtype: int64 - name: epoxy_count dtype: int64 - name: ethenyl_count dtype: int64 - name: ethynyl_count dtype: int64 - name: ethoxy_count dtype: int64 - name: ethylene_count dtype: int64 - name: ethylidene_count dtype: int64 - name: ethylthio_count dtype: int64 - name: formamido_count dtype: int64 - name: furmaroyl_count dtype: int64 - name: furfuryl_count dtype: int64 - name: furfurylidene_count dtype: int64 - name: glutamoyl_count dtype: int64 - name: glutaryl_count dtype: int64 - name: glycylamino_count dtype: int64 - name: glycoloyl_count dtype: int64 - name: glycyl_count dtype: int64 - name: glyoxyoyl_count dtype: int64 - name: guanidino_count dtype: int64 - name: guanyl_count dtype: int64 - name: heptadecanoyl_count dtype: int64 - name: heptanamido_count dtype: int64 - name: heptanoyl_count dtype: int64 - name: hexadecanoyl_count dtype: int64 - name: hexamethylene_count dtype: int64 - name: hexanedioyl_count dtype: int64 - name: hippuryl_count dtype: int64 - name: hydrazino_count dtype: int64 - name: hydrazo_count dtype: int64 - name: hydrocinnamoyl_count dtype: int64 - name: hydroperoxy_count dtype: int64 - name: hydroxyamino_count dtype: int64 - name: imino_count dtype: int64 - name: iodoso_count dtype: int64 - name: iodyl_count dtype: int64 - name: isoamyl_count dtype: int64 - name: isobutenyl_count dtype: int64 - name: isobutoxy_count dtype: int64 - name: isobutyl_count dtype: int64 - name: isobutylidene_count dtype: int64 - name: isobutyryl_count dtype: int64 - name: isocyanato_count dtype: int64 - name: isocyano_count dtype: int64 - name: isohexyl_count dtype: int64 - name: isoleucyl_count dtype: int64 - name: isonitroso_count dtype: int64 - name: isopentyl_count dtype: int64 - name: isopentylidene_count dtype: int64 - name: isopropenyl_count dtype: int64 - name: isopropoxy_count dtype: int64 - name: isopropyl_count dtype: int64 - name: isopropylidene_count dtype: int64 - name: isothiocynato_count dtype: int64 - name: isovaleryl_count dtype: int64 - name: lactoyl_count dtype: int64 - name: lauroyl_count dtype: int64 - name: lauryl_count dtype: int64 - name: leucyl_count dtype: int64 - name: levulinoyl_count dtype: int64 - name: malonyl_count dtype: int64 - name: mandeloyl_count dtype: int64 - name: mercapto_count dtype: int64 - name: mesityl_count dtype: int64 - name: methacryloyl_count dtype: int64 - name: methallyl_count dtype: int64 - name: methionyl_count dtype: int64 - name: methoxy_count dtype: int64 - name: methylene_count dtype: int64 - name: methylthio_count dtype: int64 - name: myristoyl_count dtype: int64 - name: myristyl_count dtype: int64 - name: naphthyl_count dtype: int64 - name: naphthylene_count dtype: int64 - name: neopentyl_count dtype: int64 - name: nitramino_count dtype: int64 - name: nitrosamino_count dtype: int64 - name: nitroso_count dtype: int64 - name: nonanoyl_count dtype: int64 - name: oleoyl_count dtype: int64 - name: oxalyl_count dtype: int64 - name: oxo_count dtype: int64 - name: palmitoyl_count dtype: int64 - name: pentamethylene_count dtype: int64 - name: pentyl_count dtype: int64 - name: tert-pentyl_count dtype: int64 - name: phenacylidene_count dtype: int64 - name: phenethyl_count dtype: int64 - name: phenoxy_count dtype: int64 - name: phenyl_count dtype: int64 - name: phenylene_count dtype: int64 - name: phosphino_count dtype: int64 - name: phosphinyl_count dtype: int64 - name: phospho_count dtype: int64 - name: phosphono_count dtype: int64 - name: phthaloyl_count dtype: int64 - name: picryl_count dtype: int64 - name: pimeloyl_count dtype: int64 - name: piperidino_count dtype: int64 - name: pivaloyl_count dtype: int64 - name: prenyl_count dtype: int64 - name: propargyl_count dtype: int64 - name: 1-propenyl_count dtype: int64 - name: 2-propenyl_count dtype: int64 - name: propionyl_count dtype: int64 - name: propoxy_count dtype: int64 - name: propyl_count dtype: int64 - name: propylidene_count dtype: int64 - name: pyrryl_count dtype: int64 - name: salicyloyl_count dtype: int64 - name: selenyl_count dtype: int64 - name: seryl_count dtype: int64 - name: siloxy_count dtype: int64 - name: silyl_count dtype: int64 - name: silyene_count dtype: int64 - name: sorboyl_count dtype: int64 - name: stearoyl_count dtype: int64 - name: stearyl_count dtype: int64 - name: styryl_count dtype: int64 - name: suberoyl_count dtype: int64 - name: succinyl_count dtype: int64 - name: sulfamino_count dtype: int64 - name: sulfamoyl_count dtype: int64 - name: sulfanilyl_count dtype: int64 - name: sulfeno_count dtype: int64 - name: sulfhydryl_count dtype: int64 - name: sulfinyl_count dtype: int64 - name: sulfo_count dtype: int64 - name: sulfonyl_count dtype: int64 - name: terephthaloyl_count dtype: int64 - name: tetramethylene_count dtype: int64 - name: thienyl_count dtype: int64 - name: thiocarbonyl_count dtype: int64 - name: thiocarboxy_count dtype: int64 - name: thiocyanato_count dtype: int64 - name: thionyl_count dtype: int64 - name: threonyl_count dtype: int64 - name: toluidino_count dtype: int64 - name: toluoyl_count dtype: int64 - name: tolyl_count dtype: int64 - name: alpha-tolyl_count dtype: int64 - name: tolylene_count dtype: int64 - name: tosyl_count dtype: int64 - name: triazano_count dtype: int64 - name: trimethylene_count dtype: int64 - name: valeryl_count dtype: int64 - name: valyl_count dtype: int64 - name: vinyl_count dtype: int64 - name: vinylidene_count dtype: int64 - name: xylidino_count dtype: int64 - name: xylyl_count dtype: int64 - name: xylylene_count dtype: int64 - name: propiolamide_count dtype: int64 - name: fumarate ester_count dtype: int64 - name: allenamide_count dtype: int64 - name: propiolonitrile_count dtype: int64 - name: propargylamide_count dtype: int64 - name: arylsulfonyl bicyclobutane_count dtype: int64 - name: haloalkane_count dtype: int64 - name: alpha-halomethyl_count dtype: int64 - name: alpha-haloamide_count dtype: int64 - name: alpha-haloester_count dtype: int64 - name: epoxide_count dtype: int64 - name: aziridine_count dtype: int64 - name: nitroalkane_count dtype: int64 - name: acrylamide_count dtype: int64 - name: cyanoenone_count dtype: int64 - name: aldehyde_count dtype: int64 - name: ketone_count dtype: int64 - name: nitrile_count dtype: int64 - name: cyanamide_count dtype: int64 - name: isothicyanate_count dtype: int64 - name: sulfone_count dtype: int64 - name: sulfonyl fluoride_count dtype: int64 - name: sulfonimidoyl fluoride_count dtype: int64 - name: aryl fluorosulfate_count dtype: int64 - name: ester_count dtype: int64 - name: sulfonamide_count dtype: int64 - name: 2-carbonyl arylboronic acid_count dtype: int64 - name: n-methyl isoxazolium_count dtype: int64 - name: oxaziridine_count dtype: int64 - name: carboxyl_count dtype: int64 - name: ether_count dtype: int64 - name: alkanol_count dtype: int64 - name: thiol_count dtype: int64 - name: halogen_count dtype: int64 - name: amine_count dtype: int64 - name: amide_count dtype: int64 - name: num_valence_electrons dtype: int64 - name: rotable_proportion dtype: float64 - name: non_rotable_proportion dtype: float64 - name: num_unspecified_bond dtype: float64 - name: num_single_bonds dtype: float64 - name: num_double_bonds dtype: float64 - name: num_triple_bonds dtype: float64 - name: num_quadruple_bonds dtype: float64 - name: num_quintuple_bonds dtype: float64 - name: num_hextuple_bonds dtype: float64 - name: num_oneandahalf_bonds dtype: float64 - name: num_twoandahalf_bonds dtype: float64 - name: num_threeandahalf_bonds dtype: float64 - name: num_fourandahalf_bonds dtype: float64 - name: num_fiveandahalf_bonds dtype: float64 - name: num_aromatic_bonds dtype: float64 - name: num_ionic_bonds dtype: float64 - name: num_hydrogen_bonds dtype: float64 - name: num_threecenter_bonds dtype: float64 - name: num_dativeone_bonds dtype: float64 - name: num_dative_bonds dtype: float64 - name: num_other_bonds dtype: float64 - name: num_zero_bonds dtype: float64 - name: num_bonds dtype: int64 - name: molecular_formula dtype: string - name: monoisotopic_molecular_mass dtype: float64 - name: carbon_mass dtype: float64 - name: hydrogen_mass dtype: float64 - name: nitrogen_mass dtype: float64 - name: oxygen_mass dtype: float64 - name: num_carbon_atoms dtype: int64 - name: num_hydrogen_atoms dtype: int64 - name: num_nitrogen_atoms dtype: int64 - name: num_oxygen_atoms dtype: int64 - name: num_hydrogen_bond_acceptors dtype: int64 - name: num_hydrogen_bond_donors dtype: int64 - name: num_lipinski_violations dtype: int64 - name: inertial_shape_factor dtype: float64 - name: eccentricity dtype: float64 - name: asphericity dtype: float64 - name: npr1_value dtype: float64 - name: npr2_value dtype: float64 - name: pmi1_value dtype: float64 - name: pmi2_value dtype: float64 - name: pmi3_value dtype: float64 - name: num_chiral_centers dtype: int64 - name: representation dtype: string splits: - name: train num_bytes: 762717 num_examples: 138 download_size: 429594 dataset_size: 762717 - config_name: rdkit_feat_2 features: - name: tert-butyloxycarbonyl_count dtype: int64 - name: representation_type dtype: string - name: trityl_count dtype: int64 - name: 3,5-dimethoxyphenylisoproxycarbonyl_count dtype: int64 - name: 2-(4-biphenyl)isopropoxycarbonyl_count dtype: int64 - name: 2-nitrophenylsulfenyl_count dtype: int64 - name: boc_count dtype: int64 - name: trt_count dtype: int64 - name: ddz_count dtype: int64 - name: bpoc_count dtype: int64 - name: nps_count dtype: int64 - name: 9-fluorenylmethoxycarbonyl_count dtype: int64 - name: 2-(4-nitrophenylsulfonyl)ethoxycarbonyl_count dtype: int64 - name: (1,1-dioxobenzo[b]thiophene-2-yl)methyloxycarbonyl_count dtype: int64 - name: (1,1-dioxonaptho[1,2-b]thiophene-2-yl)methyloxycarbonyl_count dtype: int64 - name: 1-(4,4-dimethyl-2,6-dioxocyclohex-1-ylidene)-3-methylbutyl_count dtype: int64 - name: 2,7-di-tert-butyl-fmoc_count dtype: int64 - name: 2-fluoro-fmoc_count dtype: int64 - name: 2-monoisooctyl-fmoc_count dtype: int64 - name: 2,7-diisooctyl-fmoc_count dtype: int64 - name: tetrachlorophthaloyl_count dtype: int64 - name: 2-[phenyl(methyl)sulfonio])ethyloxycarbonyltetrafluoroborate_count dtype: int64 - name: ethanesulfonylethoxycarbonyl_count dtype: int64 - name: 2-(4-sulfophenylsulfonyl)ethoxycarbonyl_count dtype: int64 - name: fmoc_count dtype: int64 - name: nsc_count dtype: int64 - name: bsmoc_count dtype: int64 - name: alpha-nsmoc_count dtype: int64 - name: ivdde_count dtype: int64 - name: fmoc*_count dtype: int64 - name: fmoc(fmoc(2f))_count dtype: int64 - name: mio-fmoc_count dtype: int64 - name: dio-fmoc_count dtype: int64 - name: tcp_count dtype: int64 - name: pms_count dtype: int64 - name: esc_count dtype: int64 - name: sps_count dtype: int64 - name: benzyloxycarbonyl_count dtype: int64 - name: allyloxycarbonyl_count dtype: int64 - name: o-nitrobenzenesulfonyl_count dtype: int64 - name: 2,4-dinitrobenzenesulfonyl_count dtype: int64 - name: benzothiazole-2-sulfonyl_count dtype: int64 - name: 2,2,2-trichloroethyloxycarbonyl_count dtype: int64 - name: dithiasuccinoyl_count dtype: int64 - name: p-nitrobenzyloxycarbonyl_count dtype: int64 - name: alpha-azidoacids_count dtype: int64 - name: proparglyoxycarbonyl_count dtype: int64 - name: o-nitrobenzylcarbonyl_count dtype: int64 - name: 4-nitroveratryloxycarbonyl_count dtype: int64 - name: 2-(2-nitrophenyl)propyloxycarbonyl_count dtype: int64 - name: 2-(3,4-methylenedioxy-6-nitrophenyl)propyloxycarbonyl_count dtype: int64 - name: 9-(4-bromophenyl)-9-fluorenyl_count dtype: int64 - name: azidomethoxycarbonyl_count dtype: int64 - name: hexafluoroacetone_count dtype: int64 - name: Z_count dtype: int64 - name: alloc_count dtype: int64 - name: o-nbs_count dtype: int64 - name: d-nbs_count dtype: int64 - name: bts_count dtype: int64 - name: troc_count dtype: int64 - name: dts_count dtype: int64 - name: pnz_count dtype: int64 - name: poc_count dtype: int64 - name: onz_count dtype: int64 - name: nvoc_count dtype: int64 - name: nppoc_count dtype: int64 - name: mnppoc_count dtype: int64 - name: brphf_count dtype: int64 - name: azoc_count dtype: int64 - name: hfa_count dtype: int64 - name: 2-chlorobenzyloxycarbonyl_count dtype: int64 - name: 4-methyltrityl_count dtype: int64 - name: cl-z_count dtype: int64 - name: mtt_count dtype: int64 - name: 1-(4,4-dimethyl-2,6-dioxocylohex-1-ylidene)-3-methylbutyl_count dtype: int64 - name: trifluoroacetyl_count dtype: int64 - name: 2-(methylsulfonyl)ethoxycarbonyl_count dtype: int64 - name: tfa_count dtype: int64 - name: msc_count dtype: int64 - name: phenyldisulphanylethyloxycarbonyl_count dtype: int64 - name: 2-pyridyldisulphanylethyloxycarbonyl_count dtype: int64 - name: phdec_count dtype: int64 - name: pydec_count dtype: int64 - name: tert-butyl_count dtype: int64 - name: 2-chlorotrityl_count dtype: int64 - name: 2-4-dimethyoxybenzyl_count dtype: int64 - name: 2-phenylisopropyl_count dtype: int64 - name: 5-phenyl-3,4-ethylenedioxythenyl_count dtype: int64 - name: bu_count dtype: int64 - name: 2-cl-trt_count dtype: int64 - name: dmb_count dtype: int64 - name: 2-ph-pr_count dtype: int64 - name: phenyl-edotn_count dtype: int64 - name: 9-fluorenylmethyl_count dtype: int64 - name: 4-(N-[1-(4,4-dimethyl-2,6-dioxocylocheylidene)-3-methylbutyl]-amino)benzyl_count dtype: int64 - name: methyl_count dtype: int64 - name: ethyl_count dtype: int64 - name: carbamoylmethyl_count dtype: int64 - name: fm_count dtype: int64 - name: dmab_count dtype: int64 - name: me_count dtype: int64 - name: et_count dtype: int64 - name: cam_count dtype: int64 - name: allyl_count dtype: int64 - name: benzyl_count dtype: int64 - name: phenacyl_count dtype: int64 - name: p-nitrobenzyl_count dtype: int64 - name: 2-trimethylsilyethyl_count dtype: int64 - name: (2-phenyl-2-trimethylsilyl)ethyl_count dtype: int64 - name: 2-(trimethylsilyl)isopropyl_count dtype: int64 - name: 2,2,2-trichloroethyl_count dtype: int64 - name: p-hydroxyphenacyl_count dtype: int64 - name: 4,5-dimethyoxy-2-nitrobenzyl_count dtype: int64 - name: 1,1-dimethylallyl_count dtype: int64 - name: pentaaminecobalt_III_count dtype: int64 - name: al_count dtype: int64 - name: bn_count dtype: int64 - name: pac_count dtype: int64 - name: pnb_count dtype: int64 - name: tmse_count dtype: int64 - name: ptmse_count dtype: int64 - name: tmsi_count dtype: int64 - name: tce_count dtype: int64 - name: php_count dtype: int64 - name: dmnb_count dtype: int64 - name: dma_count dtype: int64 - name: cyclohexyl_count dtype: int64 - name: b-menthyl_count dtype: int64 - name: b-3-methylpent-3-yl_count dtype: int64 - name: 4-(3,6,9-trioxadecyl)oxybenzyl_count dtype: int64 - name: chx_count dtype: int64 - name: men_count dtype: int64 - name: mpe_count dtype: int64 - name: tegbz_count dtype: int64 - name: 9-fluoroenylmethyl_count dtype: int64 - name: 4-(N-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methyl-butyl]-amino)benzyl_count dtype: int64 - name: trimethylsilylethyl_count dtype: int64 - name: 4,5-dimethoxy-2-nitrobenzyloxycarbonyl_count dtype: int64 - name: pseudoprolines_count dtype: int64 - name: 2-hydroxy-4-methoxybenzyl_count dtype: int64 - name: 2,4-dimethoxybenzyl_count dtype: int64 - name: 2,4,6-trimethoxybenzyl_count dtype: int64 - name: 1-methyl-3-indolylmethyl_count dtype: int64 - name: 3,4-ethylene-dioxy-2-thenyl_count dtype: int64 - name: hmb_count dtype: int64 - name: tmob_count dtype: int64 - name: mim_count dtype: int64 - name: edot_count dtype: int64 - name: 4-methoxy-2-nitro-benzyl_count dtype: int64 - name: (6-hydroxy-3-oxido-1,3-benz[d]oxathiol-5-yl)methyl_count dtype: int64 - name: 2-hydroxy-4-methoxy-5-(methylsulfinyl)benzyl_count dtype: int64 - name: n-boc-n-methyl[2-(methylamino)ethyl]carbamoyl-hmb_count dtype: int64 - name: 9-xanthenyl_count dtype: int64 - name: cyclopropyldimethylcarbinyl_count dtype: int64 - name: 4,4-dimethoxybenzhydryl_count dtype: int64 - name: xan_count dtype: int64 - name: cpd_count dtype: int64 - name: mbh_count dtype: int64 - name: p-toluenesulfonyl_count dtype: int64 - name: 2,2,5,7,8-pentamethylchroman-6-sulfonyl_count dtype: int64 - name: 2,2,4,6,7-pentamethyl-2,3-dihydrobenzofuran-5-sulfonyl_count dtype: int64 - name: mesityl-2-sulfonyl_count dtype: int64 - name: 4-methoxy-2,3,6-trimethylphenylsulfonyl_count dtype: int64 - name: 1,2-dimethylindole-3-sulfonyl_count dtype: int64 - name: w,w-bis-tert-butyloxycarbonyl_count dtype: int64 - name: 5-dibenzosuberenyl_count dtype: int64 - name: 5-dibenzosuberyl_count dtype: int64 - name: 2-methoxy-5-dibenzosuberyl_count dtype: int64 - name: nitro_count dtype: int64 - name: tos_count dtype: int64 - name: pmc_count dtype: int64 - name: pbf_count dtype: int64 - name: mts_count dtype: int64 - name: mtr_count dtype: int64 - name: mis_count dtype: int64 - name: bis-boc_count dtype: int64 - name: suben_count dtype: int64 - name: sub_count dtype: int64 - name: mesub_count dtype: int64 - name: no2_count dtype: int64 - name: w,w-bis-benzyloxycarbonyl_count dtype: int64 - name: w,w-bis-allyloxycarbonyl_count dtype: int64 - name: z-small_count dtype: int64 - name: p-methylbenzyl_count dtype: int64 - name: p-methoxybenzyl_count dtype: int64 - name: monomethoxytrityl_count dtype: int64 - name: trimethoxybenzyl_count dtype: int64 - name: 2,2,4,6,7-pentamethyl-5-dihydrobenzofuranylmethyl_count dtype: int64 - name: 1-adamantyl_count dtype: int64 - name: meb_count dtype: int64 - name: mob_count dtype: int64 - name: mmt_count dtype: int64 - name: pmbf_count dtype: int64 - name: 1-ada_count dtype: int64 - name: 2-(2,4-dinitrophenyl)ethyl_count dtype: int64 - name: 9-fluororenylmethoxycarbonyl_count dtype: int64 - name: dnpe_count dtype: int64 - name: acetamidomethyl_count dtype: int64 - name: phenylacetamidomethyl_count dtype: int64 - name: 5-tert-butylmercapto_count dtype: int64 - name: 3-nitro-2-pyridinesulfenyl_count dtype: int64 - name: 2-pyridinesulfenyl_count dtype: int64 - name: N-allyloxycarbonyl-N-[2,3,5,6-tetrafluoro-4-(phenylthio)phenyl]]aminomethyl_count dtype: int64 - name: o-nitrobenzyl_count dtype: int64 - name: 4-picolyl_count dtype: int64 - name: ninhydrin_count dtype: int64 - name: acm_count dtype: int64 - name: phacm_count dtype: int64 - name: sbu_count dtype: int64 - name: npys_count dtype: int64 - name: s-pyr_count dtype: int64 - name: fsam_count dtype: int64 - name: onb_count dtype: int64 - name: nin_count dtype: int64 - name: n-tosyl_count dtype: int64 - name: n-trityl_count dtype: int64 - name: n-monomethoxytrityl_count dtype: int64 - name: n-methyltrityl_count dtype: int64 - name: n-tert-butyloxycarbonyl_count dtype: int64 - name: n-2,4-dimethylpent-3-yloxycarbonyl_count dtype: int64 - name: n-benzyloxymethyl_count dtype: int64 - name: n-tert-butoxymethyl_count dtype: int64 - name: ntos_count dtype: int64 - name: ntrt_count dtype: int64 - name: nmtt_count dtype: int64 - name: nmmt_count dtype: int64 - name: nboc_count dtype: int64 - name: ndoc_count dtype: int64 - name: nbom_count dtype: int64 - name: nbum_count dtype: int64 - name: N-9-fluorenylmethoxycarbonyl_count dtype: int64 - name: N-2,6-dimethoxybenzoyl_count dtype: int64 - name: dmbz_count dtype: int64 - name: N-2,4-dinitrophenyl_count dtype: int64 - name: dnp_count dtype: int64 - name: cyclohexyl;_count dtype: int64 - name: tert-butyldimethylsilyl_count dtype: int64 - name: tbdms_count dtype: int64 - name: tert-butyldiphenylsilyl_count dtype: int64 - name: propargyloxycarbonyl_count dtype: int64 - name: tbdps_count dtype: int64 - name: 2,6-dichlorobenzyl_count dtype: int64 - name: 2-bromobenzyl_count dtype: int64 - name: 2-bromobenzyloxycarbonyl_count dtype: int64 - name: 3-pentyl_count dtype: int64 - name: dcb_count dtype: int64 - name: brbn_count dtype: int64 - name: brz_count dtype: int64 - name: pen_count dtype: int64 - name: tegb_count dtype: int64 - name: boc-n-methyl-n-[2-(methylamino)ethyl]carbamoyl_count dtype: int64 - name: boc-nmec_count dtype: int64 - name: formyl_count dtype: int64 - name: cyclohexyloxycarbonyl_count dtype: int64 - name: for_count dtype: int64 - name: hoc_count dtype: int64 - name: cyclopropane_count dtype: int64 - name: spiropentane_count dtype: int64 - name: cyclobutane_count dtype: int64 - name: cyclopentane_count dtype: int64 - name: furan_count dtype: int64 - name: thiophene_count dtype: int64 - name: pyrrole_count dtype: int64 - name: 2H-pyrrole_count dtype: int64 - name: 3H-pyrrole_count dtype: int64 - name: pyrazole_count dtype: int64 - name: 2H-imidazole_count dtype: int64 - name: 1,2,3-triazole_count dtype: int64 - name: 1,2,4-triazole_count dtype: int64 - name: 1,2-dithiole_count dtype: int64 - name: 1,3-dithiole_count dtype: int64 - name: 3H-1,2-oxathiole_count dtype: int64 - name: isoxazole_count dtype: int64 - name: oxazole_count dtype: int64 - name: thiazole_count dtype: int64 - name: isothiazole_count dtype: int64 - name: 1,2,3-oxadiazole_count dtype: int64 - name: 1,2,4-oxadiazole_count dtype: int64 - name: 1,2,5-oxadiazole_count dtype: int64 - name: 1,3,4-oxadiazole_count dtype: int64 - name: 1,2,3,4-oxatriazole_count dtype: int64 - name: 1,2,3,5-oxatriazole_count dtype: int64 - name: 3H-1,2,3-dioxazole_count dtype: int64 - name: 1,2,4-dioxazole_count dtype: int64 - name: 1,3,2-dioxazole_count dtype: int64 - name: 1,3,4-dioxazole_count dtype: int64 - name: 5H-1,2,5-oxathiazole_count dtype: int64 - name: 1,3-oxathiole_count dtype: int64 - name: benzene_count dtype: int64 - name: cyclohexane_count dtype: int64 - name: 2H-pyran_count dtype: int64 - name: 4H-pyran_count dtype: int64 - name: 2H-pyran-2-one_count dtype: int64 - name: 4H-pyran-4-one_count dtype: int64 - name: 1,2-dioxin_count dtype: int64 - name: 1,3-dioxin_count dtype: int64 - name: pyridine_count dtype: int64 - name: pyridazine_count dtype: int64 - name: pyrimidine_count dtype: int64 - name: pyrazine_count dtype: int64 - name: piperazine_count dtype: int64 - name: 1,3,5-triazine_count dtype: int64 - name: 1,2,4-triazine_count dtype: int64 - name: 1,2,3-triazine_count dtype: int64 - name: 4H-1,2-Oxazine_count dtype: int64 - name: 2H-1,3-Oxazine_count dtype: int64 - name: 6H-1,3-Oxazine_count dtype: int64 - name: 6H-1,2-Oxazine_count dtype: int64 - name: 1,4-Oxazine_count dtype: int64 - name: 2H-1,2-Oxazine_count dtype: int64 - name: 4H-1,4-Oxazine_count dtype: int64 - name: 1,2,5-Oxathiazine_count dtype: int64 - name: 1,2,6-Oxathiazine_count dtype: int64 - name: 1,2,4-Oxadiazine_count dtype: int64 - name: 1,3,5-Oxadiazine_count dtype: int64 - name: morpholine_count dtype: int64 - name: azepine_count dtype: int64 - name: oxepin_count dtype: int64 - name: thiepin_count dtype: int64 - name: 4H-1,2-diazepine_count dtype: int64 - name: indene_count dtype: int64 - name: 2H-indene_count dtype: int64 - name: benzofuran_count dtype: int64 - name: isobenzofuran_count dtype: int64 - name: benzo[b]thiophene_count dtype: int64 - name: benzo[c]thiophene_count dtype: int64 - name: indole_count dtype: int64 - name: 3H-indole_count dtype: int64 - name: 1H-indole_count dtype: int64 - name: cyclopenta[b]pyridine_count dtype: int64 - name: pyrano[3,4-b]-pyrrole_count dtype: int64 - name: indazole_count dtype: int64 - name: benzisoxazole_count dtype: int64 - name: benzoxazole_count dtype: int64 - name: 2,1-benzisoxazole_count dtype: int64 - name: naphthalene_count dtype: int64 - name: 1,2,3,4-tetrahydronaphthalene_count dtype: int64 - name: octahydronaphthalene_count dtype: int64 - name: 2H-1-benzopyran_count dtype: int64 - name: 2H-1-benzopyran-2-one_count dtype: int64 - name: 4H-1-benzopyran-4-one_count dtype: int64 - name: 1H-2-benzopyran-1-one_count dtype: int64 - name: 3H-2-benzopyran-1-one_count dtype: int64 - name: quinoline_count dtype: int64 - name: isoquinoline_count dtype: int64 - name: cinnoline_count dtype: int64 - name: quinazoline_count dtype: int64 - name: 1,8-napthyhridine_count dtype: int64 - name: 1,7-napththyridine_count dtype: int64 - name: 1,5-napththridine_count dtype: int64 - name: 1,6-napthyridine_count dtype: int64 - name: 2H-1,3-benzoxazine_count dtype: int64 - name: 2H-1,4-benzoxazine_count dtype: int64 - name: 1H-2,3-benzoxazine_count dtype: int64 - name: 4H-3,1-benzoxazine_count dtype: int64 - name: 2H-1,2-benzoxazine_count dtype: int64 - name: 4H-1,3-benzoxazine_count dtype: int64 - name: anthracene_count dtype: int64 - name: phenanthrene_count dtype: int64 - name: phenalene_count dtype: int64 - name: fluorene_count dtype: int64 - name: carbazole_count dtype: int64 - name: xanthene_count dtype: int64 - name: acridine_count dtype: int64 - name: norpinane_count dtype: int64 - name: 7H-purine_count dtype: int64 - name: steroid_ring_system_count dtype: int64 - name: imidazole_count dtype: int64 - name: thiazol-2-amine_count dtype: int64 - name: tetrazole_count dtype: int64 - name: cytosine_count dtype: int64 - name: adenine_count dtype: int64 - name: 5-methylindole_count dtype: int64 - name: isocaffeine_count dtype: int64 - name: tetrazolethiol_count dtype: int64 - name: 3-methylisoxazole_count dtype: int64 - name: 1-methylimidazole_count dtype: int64 - name: 2-methylimidazole_count dtype: int64 - name: guanine_count dtype: int64 - name: tosufloxacin_count dtype: int64 - name: acetamido_count dtype: int64 - name: acetoacetyl_count dtype: int64 - name: acetyl_count dtype: int64 - name: acryloyl_count dtype: int64 - name: alanyl_count dtype: int64 - name: beta-alanyl_count dtype: int64 - name: allylidene_count dtype: int64 - name: amidino_count dtype: int64 - name: amino_count dtype: int64 - name: amyl_count dtype: int64 - name: anilino_count dtype: int64 - name: anisidino_count dtype: int64 - name: anthranoyl_count dtype: int64 - name: arsino_count dtype: int64 - name: azelaoyl_count dtype: int64 - name: azido_count dtype: int64 - name: azo_count dtype: int64 - name: azoxy_count dtype: int64 - name: benzal_count dtype: int64 - name: benzamido_count dtype: int64 - name: benzhydrol_count dtype: int64 - name: benzoxy_count dtype: int64 - name: benzoyl_count dtype: int64 - name: benzylidene_count dtype: int64 - name: benzylidyne_count dtype: int64 - name: biphenylyl_count dtype: int64 - name: biphenylene_count dtype: int64 - name: butoxy_count dtype: int64 - name: sec-butoxy_count dtype: int64 - name: tert-butoxy_count dtype: int64 - name: butyl_count dtype: int64 - name: sec-butyl_count dtype: int64 - name: butyryl_count dtype: int64 - name: caproyl_count dtype: int64 - name: capryl_count dtype: int64 - name: capryloyl_count dtype: int64 - name: carbamido_count dtype: int64 - name: carbamoyl_count dtype: int64 - name: carbamyl_count dtype: int64 - name: carbazoyl_count dtype: int64 - name: carbethoxy_count dtype: int64 - name: carbonyl_count dtype: int64 - name: carboxy_count dtype: int64 - name: cetyl_count dtype: int64 - name: chloroformyl_count dtype: int64 - name: cinnamoyl_count dtype: int64 - name: cinnamyl_count dtype: int64 - name: cinnamylidene_count dtype: int64 - name: cresyl_count dtype: int64 - name: crotonoyl_count dtype: int64 - name: crotyl_count dtype: int64 - name: cyanamido_count dtype: int64 - name: cyanato_count dtype: int64 - name: cyano_count dtype: int64 - name: decanedioyl_count dtype: int64 - name: decanoyl_count dtype: int64 - name: diazo_count dtype: int64 - name: diazoamino_count dtype: int64 - name: disilanyl_count dtype: int64 - name: disiloxanyloxy_count dtype: int64 - name: disulfinyl_count dtype: int64 - name: dithio_count dtype: int64 - name: enanthoyl_count dtype: int64 - name: epoxy_count dtype: int64 - name: ethenyl_count dtype: int64 - name: ethynyl_count dtype: int64 - name: ethoxy_count dtype: int64 - name: ethylene_count dtype: int64 - name: ethylidene_count dtype: int64 - name: ethylthio_count dtype: int64 - name: formamido_count dtype: int64 - name: furmaroyl_count dtype: int64 - name: furfuryl_count dtype: int64 - name: furfurylidene_count dtype: int64 - name: glutamoyl_count dtype: int64 - name: glutaryl_count dtype: int64 - name: glycylamino_count dtype: int64 - name: glycoloyl_count dtype: int64 - name: glycyl_count dtype: int64 - name: glyoxyoyl_count dtype: int64 - name: guanidino_count dtype: int64 - name: guanyl_count dtype: int64 - name: heptadecanoyl_count dtype: int64 - name: heptanamido_count dtype: int64 - name: heptanoyl_count dtype: int64 - name: hexadecanoyl_count dtype: int64 - name: hexamethylene_count dtype: int64 - name: hexanedioyl_count dtype: int64 - name: hippuryl_count dtype: int64 - name: hydrazino_count dtype: int64 - name: hydrazo_count dtype: int64 - name: hydrocinnamoyl_count dtype: int64 - name: hydroperoxy_count dtype: int64 - name: hydroxyamino_count dtype: int64 - name: imino_count dtype: int64 - name: iodoso_count dtype: int64 - name: iodyl_count dtype: int64 - name: isoamyl_count dtype: int64 - name: isobutenyl_count dtype: int64 - name: isobutoxy_count dtype: int64 - name: isobutyl_count dtype: int64 - name: isobutylidene_count dtype: int64 - name: isobutyryl_count dtype: int64 - name: isocyanato_count dtype: int64 - name: isocyano_count dtype: int64 - name: isohexyl_count dtype: int64 - name: isoleucyl_count dtype: int64 - name: isonitroso_count dtype: int64 - name: isopentyl_count dtype: int64 - name: isopentylidene_count dtype: int64 - name: isopropenyl_count dtype: int64 - name: isopropoxy_count dtype: int64 - name: isopropyl_count dtype: int64 - name: isopropylidene_count dtype: int64 - name: isothiocynato_count dtype: int64 - name: isovaleryl_count dtype: int64 - name: lactoyl_count dtype: int64 - name: lauroyl_count dtype: int64 - name: lauryl_count dtype: int64 - name: leucyl_count dtype: int64 - name: levulinoyl_count dtype: int64 - name: malonyl_count dtype: int64 - name: mandeloyl_count dtype: int64 - name: mercapto_count dtype: int64 - name: mesityl_count dtype: int64 - name: methacryloyl_count dtype: int64 - name: methallyl_count dtype: int64 - name: methionyl_count dtype: int64 - name: methoxy_count dtype: int64 - name: methylene_count dtype: int64 - name: methylthio_count dtype: int64 - name: myristoyl_count dtype: int64 - name: myristyl_count dtype: int64 - name: naphthyl_count dtype: int64 - name: naphthylene_count dtype: int64 - name: neopentyl_count dtype: int64 - name: nitramino_count dtype: int64 - name: nitrosamino_count dtype: int64 - name: nitroso_count dtype: int64 - name: nonanoyl_count dtype: int64 - name: oleoyl_count dtype: int64 - name: oxalyl_count dtype: int64 - name: oxo_count dtype: int64 - name: palmitoyl_count dtype: int64 - name: pentamethylene_count dtype: int64 - name: pentyl_count dtype: int64 - name: tert-pentyl_count dtype: int64 - name: phenacylidene_count dtype: int64 - name: phenethyl_count dtype: int64 - name: phenoxy_count dtype: int64 - name: phenyl_count dtype: int64 - name: phenylene_count dtype: int64 - name: phosphino_count dtype: int64 - name: phosphinyl_count dtype: int64 - name: phospho_count dtype: int64 - name: phosphono_count dtype: int64 - name: phthaloyl_count dtype: int64 - name: picryl_count dtype: int64 - name: pimeloyl_count dtype: int64 - name: piperidino_count dtype: int64 - name: pivaloyl_count dtype: int64 - name: prenyl_count dtype: int64 - name: propargyl_count dtype: int64 - name: 1-propenyl_count dtype: int64 - name: 2-propenyl_count dtype: int64 - name: propionyl_count dtype: int64 - name: propoxy_count dtype: int64 - name: propyl_count dtype: int64 - name: propylidene_count dtype: int64 - name: pyrryl_count dtype: int64 - name: salicyloyl_count dtype: int64 - name: selenyl_count dtype: int64 - name: seryl_count dtype: int64 - name: siloxy_count dtype: int64 - name: silyl_count dtype: int64 - name: silyene_count dtype: int64 - name: sorboyl_count dtype: int64 - name: stearoyl_count dtype: int64 - name: stearyl_count dtype: int64 - name: styryl_count dtype: int64 - name: suberoyl_count dtype: int64 - name: succinyl_count dtype: int64 - name: sulfamino_count dtype: int64 - name: sulfamoyl_count dtype: int64 - name: sulfanilyl_count dtype: int64 - name: sulfeno_count dtype: int64 - name: sulfhydryl_count dtype: int64 - name: sulfinyl_count dtype: int64 - name: sulfo_count dtype: int64 - name: sulfonyl_count dtype: int64 - name: terephthaloyl_count dtype: int64 - name: tetramethylene_count dtype: int64 - name: thienyl_count dtype: int64 - name: thiocarbonyl_count dtype: int64 - name: thiocarboxy_count dtype: int64 - name: thiocyanato_count dtype: int64 - name: thionyl_count dtype: int64 - name: threonyl_count dtype: int64 - name: toluidino_count dtype: int64 - name: toluoyl_count dtype: int64 - name: tolyl_count dtype: int64 - name: alpha-tolyl_count dtype: int64 - name: tolylene_count dtype: int64 - name: tosyl_count dtype: int64 - name: triazano_count dtype: int64 - name: trimethylene_count dtype: int64 - name: valeryl_count dtype: int64 - name: valyl_count dtype: int64 - name: vinyl_count dtype: int64 - name: vinylidene_count dtype: int64 - name: xylidino_count dtype: int64 - name: xylyl_count dtype: int64 - name: xylylene_count dtype: int64 - name: propiolamide_count dtype: int64 - name: fumarate ester_count dtype: int64 - name: allenamide_count dtype: int64 - name: propiolonitrile_count dtype: int64 - name: propargylamide_count dtype: int64 - name: arylsulfonyl bicyclobutane_count dtype: int64 - name: haloalkane_count dtype: int64 - name: alpha-halomethyl_count dtype: int64 - name: alpha-haloamide_count dtype: int64 - name: alpha-haloester_count dtype: int64 - name: epoxide_count dtype: int64 - name: aziridine_count dtype: int64 - name: nitroalkane_count dtype: int64 - name: acrylamide_count dtype: int64 - name: cyanoenone_count dtype: int64 - name: aldehyde_count dtype: int64 - name: ketone_count dtype: int64 - name: nitrile_count dtype: int64 - name: cyanamide_count dtype: int64 - name: isothicyanate_count dtype: int64 - name: sulfone_count dtype: int64 - name: sulfonyl fluoride_count dtype: int64 - name: sulfonimidoyl fluoride_count dtype: int64 - name: aryl fluorosulfate_count dtype: int64 - name: ester_count dtype: int64 - name: sulfonamide_count dtype: int64 - name: 2-carbonyl arylboronic acid_count dtype: int64 - name: n-methyl isoxazolium_count dtype: int64 - name: oxaziridine_count dtype: int64 - name: carboxyl_count dtype: int64 - name: ether_count dtype: int64 - name: alkanol_count dtype: int64 - name: thiol_count dtype: int64 - name: halogen_count dtype: int64 - name: amine_count dtype: int64 - name: amide_count dtype: int64 - name: num_valence_electrons dtype: int64 - name: rotable_proportion dtype: float64 - name: non_rotable_proportion dtype: float64 - name: num_unspecified_bond dtype: float64 - name: num_single_bonds dtype: float64 - name: num_double_bonds dtype: float64 - name: num_triple_bonds dtype: float64 - name: num_quadruple_bonds dtype: float64 - name: num_quintuple_bonds dtype: float64 - name: num_hextuple_bonds dtype: float64 - name: num_oneandahalf_bonds dtype: float64 - name: num_twoandahalf_bonds dtype: float64 - name: num_threeandahalf_bonds dtype: float64 - name: num_fourandahalf_bonds dtype: float64 - name: num_fiveandahalf_bonds dtype: float64 - name: num_aromatic_bonds dtype: float64 - name: num_ionic_bonds dtype: float64 - name: num_hydrogen_bonds dtype: float64 - name: num_threecenter_bonds dtype: float64 - name: num_dativeone_bonds dtype: float64 - name: num_dative_bonds dtype: float64 - name: num_other_bonds dtype: float64 - name: num_zero_bonds dtype: float64 - name: num_bonds dtype: int64 - name: molecular_formula dtype: string - name: monoisotopic_molecular_mass dtype: float64 - name: carbon_mass dtype: float64 - name: hydrogen_mass dtype: float64 - name: nitrogen_mass dtype: float64 - name: oxygen_mass dtype: float64 - name: num_carbon_atoms dtype: int64 - name: num_hydrogen_atoms dtype: int64 - name: num_nitrogen_atoms dtype: int64 - name: num_oxygen_atoms dtype: int64 - name: num_hydrogen_bond_acceptors dtype: int64 - name: num_hydrogen_bond_donors dtype: int64 - name: num_lipinski_violations dtype: int64 - name: inertial_shape_factor dtype: float64 - name: eccentricity dtype: float64 - name: asphericity dtype: float64 - name: npr1_value dtype: float64 - name: npr2_value dtype: float64 - name: pmi1_value dtype: float64 - name: pmi2_value dtype: float64 - name: pmi3_value dtype: float64 - name: num_chiral_centers dtype: int64 - name: representation dtype: string splits: - name: train num_bytes: 2756085 num_examples: 500 download_size: 497203 dataset_size: 2756085 - config_name: rdkit_feat_3 features: - name: tert-butyloxycarbonyl_count dtype: int64 - name: representation_type dtype: string - name: trityl_count dtype: int64 - name: 3,5-dimethoxyphenylisoproxycarbonyl_count dtype: int64 - name: 2-(4-biphenyl)isopropoxycarbonyl_count dtype: int64 - name: 2-nitrophenylsulfenyl_count dtype: int64 - name: boc_count dtype: int64 - name: trt_count dtype: int64 - name: ddz_count dtype: int64 - name: bpoc_count dtype: int64 - name: nps_count dtype: int64 - name: 9-fluorenylmethoxycarbonyl_count dtype: int64 - name: 2-(4-nitrophenylsulfonyl)ethoxycarbonyl_count dtype: int64 - name: (1,1-dioxobenzo[b]thiophene-2-yl)methyloxycarbonyl_count dtype: int64 - name: (1,1-dioxonaptho[1,2-b]thiophene-2-yl)methyloxycarbonyl_count dtype: int64 - name: 1-(4,4-dimethyl-2,6-dioxocyclohex-1-ylidene)-3-methylbutyl_count dtype: int64 - name: 2,7-di-tert-butyl-fmoc_count dtype: int64 - name: 2-fluoro-fmoc_count dtype: int64 - name: 2-monoisooctyl-fmoc_count dtype: int64 - name: 2,7-diisooctyl-fmoc_count dtype: int64 - name: tetrachlorophthaloyl_count dtype: int64 - name: 2-[phenyl(methyl)sulfonio])ethyloxycarbonyltetrafluoroborate_count dtype: int64 - name: ethanesulfonylethoxycarbonyl_count dtype: int64 - name: 2-(4-sulfophenylsulfonyl)ethoxycarbonyl_count dtype: int64 - name: fmoc_count dtype: int64 - name: nsc_count dtype: int64 - name: bsmoc_count dtype: int64 - name: alpha-nsmoc_count dtype: int64 - name: ivdde_count dtype: int64 - name: fmoc*_count dtype: int64 - name: fmoc(fmoc(2f))_count dtype: int64 - name: mio-fmoc_count dtype: int64 - name: dio-fmoc_count dtype: int64 - name: tcp_count dtype: int64 - name: pms_count dtype: int64 - name: esc_count dtype: int64 - name: sps_count dtype: int64 - name: benzyloxycarbonyl_count dtype: int64 - name: allyloxycarbonyl_count dtype: int64 - name: o-nitrobenzenesulfonyl_count dtype: int64 - name: 2,4-dinitrobenzenesulfonyl_count dtype: int64 - name: benzothiazole-2-sulfonyl_count dtype: int64 - name: 2,2,2-trichloroethyloxycarbonyl_count dtype: int64 - name: dithiasuccinoyl_count dtype: int64 - name: p-nitrobenzyloxycarbonyl_count dtype: int64 - name: alpha-azidoacids_count dtype: int64 - name: proparglyoxycarbonyl_count dtype: int64 - name: o-nitrobenzylcarbonyl_count dtype: int64 - name: 4-nitroveratryloxycarbonyl_count dtype: int64 - name: 2-(2-nitrophenyl)propyloxycarbonyl_count dtype: int64 - name: 2-(3,4-methylenedioxy-6-nitrophenyl)propyloxycarbonyl_count dtype: int64 - name: 9-(4-bromophenyl)-9-fluorenyl_count dtype: int64 - name: azidomethoxycarbonyl_count dtype: int64 - name: hexafluoroacetone_count dtype: int64 - name: Z_count dtype: int64 - name: alloc_count dtype: int64 - name: o-nbs_count dtype: int64 - name: d-nbs_count dtype: int64 - name: bts_count dtype: int64 - name: troc_count dtype: int64 - name: dts_count dtype: int64 - name: pnz_count dtype: int64 - name: poc_count dtype: int64 - name: onz_count dtype: int64 - name: nvoc_count dtype: int64 - name: nppoc_count dtype: int64 - name: mnppoc_count dtype: int64 - name: brphf_count dtype: int64 - name: azoc_count dtype: int64 - name: hfa_count dtype: int64 - name: 2-chlorobenzyloxycarbonyl_count dtype: int64 - name: 4-methyltrityl_count dtype: int64 - name: cl-z_count dtype: int64 - name: mtt_count dtype: int64 - name: 1-(4,4-dimethyl-2,6-dioxocylohex-1-ylidene)-3-methylbutyl_count dtype: int64 - name: trifluoroacetyl_count dtype: int64 - name: 2-(methylsulfonyl)ethoxycarbonyl_count dtype: int64 - name: tfa_count dtype: int64 - name: msc_count dtype: int64 - name: phenyldisulphanylethyloxycarbonyl_count dtype: int64 - name: 2-pyridyldisulphanylethyloxycarbonyl_count dtype: int64 - name: phdec_count dtype: int64 - name: pydec_count dtype: int64 - name: tert-butyl_count dtype: int64 - name: 2-chlorotrityl_count dtype: int64 - name: 2-4-dimethyoxybenzyl_count dtype: int64 - name: 2-phenylisopropyl_count dtype: int64 - name: 5-phenyl-3,4-ethylenedioxythenyl_count dtype: int64 - name: bu_count dtype: int64 - name: 2-cl-trt_count dtype: int64 - name: dmb_count dtype: int64 - name: 2-ph-pr_count dtype: int64 - name: phenyl-edotn_count dtype: int64 - name: 9-fluorenylmethyl_count dtype: int64 - name: 4-(N-[1-(4,4-dimethyl-2,6-dioxocylocheylidene)-3-methylbutyl]-amino)benzyl_count dtype: int64 - name: methyl_count dtype: int64 - name: ethyl_count dtype: int64 - name: carbamoylmethyl_count dtype: int64 - name: fm_count dtype: int64 - name: dmab_count dtype: int64 - name: me_count dtype: int64 - name: et_count dtype: int64 - name: cam_count dtype: int64 - name: allyl_count dtype: int64 - name: benzyl_count dtype: int64 - name: phenacyl_count dtype: int64 - name: p-nitrobenzyl_count dtype: int64 - name: 2-trimethylsilyethyl_count dtype: int64 - name: (2-phenyl-2-trimethylsilyl)ethyl_count dtype: int64 - name: 2-(trimethylsilyl)isopropyl_count dtype: int64 - name: 2,2,2-trichloroethyl_count dtype: int64 - name: p-hydroxyphenacyl_count dtype: int64 - name: 4,5-dimethyoxy-2-nitrobenzyl_count dtype: int64 - name: 1,1-dimethylallyl_count dtype: int64 - name: pentaaminecobalt_III_count dtype: int64 - name: al_count dtype: int64 - name: bn_count dtype: int64 - name: pac_count dtype: int64 - name: pnb_count dtype: int64 - name: tmse_count dtype: int64 - name: ptmse_count dtype: int64 - name: tmsi_count dtype: int64 - name: tce_count dtype: int64 - name: php_count dtype: int64 - name: dmnb_count dtype: int64 - name: dma_count dtype: int64 - name: cyclohexyl_count dtype: int64 - name: b-menthyl_count dtype: int64 - name: b-3-methylpent-3-yl_count dtype: int64 - name: 4-(3,6,9-trioxadecyl)oxybenzyl_count dtype: int64 - name: chx_count dtype: int64 - name: men_count dtype: int64 - name: mpe_count dtype: int64 - name: tegbz_count dtype: int64 - name: 9-fluoroenylmethyl_count dtype: int64 - name: 4-(N-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methyl-butyl]-amino)benzyl_count dtype: int64 - name: trimethylsilylethyl_count dtype: int64 - name: 4,5-dimethoxy-2-nitrobenzyloxycarbonyl_count dtype: int64 - name: pseudoprolines_count dtype: int64 - name: 2-hydroxy-4-methoxybenzyl_count dtype: int64 - name: 2,4-dimethoxybenzyl_count dtype: int64 - name: 2,4,6-trimethoxybenzyl_count dtype: int64 - name: 1-methyl-3-indolylmethyl_count dtype: int64 - name: 3,4-ethylene-dioxy-2-thenyl_count dtype: int64 - name: hmb_count dtype: int64 - name: tmob_count dtype: int64 - name: mim_count dtype: int64 - name: edot_count dtype: int64 - name: 4-methoxy-2-nitro-benzyl_count dtype: int64 - name: (6-hydroxy-3-oxido-1,3-benz[d]oxathiol-5-yl)methyl_count dtype: int64 - name: 2-hydroxy-4-methoxy-5-(methylsulfinyl)benzyl_count dtype: int64 - name: n-boc-n-methyl[2-(methylamino)ethyl]carbamoyl-hmb_count dtype: int64 - name: 9-xanthenyl_count dtype: int64 - name: cyclopropyldimethylcarbinyl_count dtype: int64 - name: 4,4-dimethoxybenzhydryl_count dtype: int64 - name: xan_count dtype: int64 - name: cpd_count dtype: int64 - name: mbh_count dtype: int64 - name: p-toluenesulfonyl_count dtype: int64 - name: 2,2,5,7,8-pentamethylchroman-6-sulfonyl_count dtype: int64 - name: 2,2,4,6,7-pentamethyl-2,3-dihydrobenzofuran-5-sulfonyl_count dtype: int64 - name: mesityl-2-sulfonyl_count dtype: int64 - name: 4-methoxy-2,3,6-trimethylphenylsulfonyl_count dtype: int64 - name: 1,2-dimethylindole-3-sulfonyl_count dtype: int64 - name: w,w-bis-tert-butyloxycarbonyl_count dtype: int64 - name: 5-dibenzosuberenyl_count dtype: int64 - name: 5-dibenzosuberyl_count dtype: int64 - name: 2-methoxy-5-dibenzosuberyl_count dtype: int64 - name: nitro_count dtype: int64 - name: tos_count dtype: int64 - name: pmc_count dtype: int64 - name: pbf_count dtype: int64 - name: mts_count dtype: int64 - name: mtr_count dtype: int64 - name: mis_count dtype: int64 - name: bis-boc_count dtype: int64 - name: suben_count dtype: int64 - name: sub_count dtype: int64 - name: mesub_count dtype: int64 - name: no2_count dtype: int64 - name: w,w-bis-benzyloxycarbonyl_count dtype: int64 - name: w,w-bis-allyloxycarbonyl_count dtype: int64 - name: z-small_count dtype: int64 - name: p-methylbenzyl_count dtype: int64 - name: p-methoxybenzyl_count dtype: int64 - name: monomethoxytrityl_count dtype: int64 - name: trimethoxybenzyl_count dtype: int64 - name: 2,2,4,6,7-pentamethyl-5-dihydrobenzofuranylmethyl_count dtype: int64 - name: 1-adamantyl_count dtype: int64 - name: meb_count dtype: int64 - name: mob_count dtype: int64 - name: mmt_count dtype: int64 - name: pmbf_count dtype: int64 - name: 1-ada_count dtype: int64 - name: 2-(2,4-dinitrophenyl)ethyl_count dtype: int64 - name: 9-fluororenylmethoxycarbonyl_count dtype: int64 - name: dnpe_count dtype: int64 - name: acetamidomethyl_count dtype: int64 - name: phenylacetamidomethyl_count dtype: int64 - name: 5-tert-butylmercapto_count dtype: int64 - name: 3-nitro-2-pyridinesulfenyl_count dtype: int64 - name: 2-pyridinesulfenyl_count dtype: int64 - name: N-allyloxycarbonyl-N-[2,3,5,6-tetrafluoro-4-(phenylthio)phenyl]]aminomethyl_count dtype: int64 - name: o-nitrobenzyl_count dtype: int64 - name: 4-picolyl_count dtype: int64 - name: ninhydrin_count dtype: int64 - name: acm_count dtype: int64 - name: phacm_count dtype: int64 - name: sbu_count dtype: int64 - name: npys_count dtype: int64 - name: s-pyr_count dtype: int64 - name: fsam_count dtype: int64 - name: onb_count dtype: int64 - name: nin_count dtype: int64 - name: n-tosyl_count dtype: int64 - name: n-trityl_count dtype: int64 - name: n-monomethoxytrityl_count dtype: int64 - name: n-methyltrityl_count dtype: int64 - name: n-tert-butyloxycarbonyl_count dtype: int64 - name: n-2,4-dimethylpent-3-yloxycarbonyl_count dtype: int64 - name: n-benzyloxymethyl_count dtype: int64 - name: n-tert-butoxymethyl_count dtype: int64 - name: ntos_count dtype: int64 - name: ntrt_count dtype: int64 - name: nmtt_count dtype: int64 - name: nmmt_count dtype: int64 - name: nboc_count dtype: int64 - name: ndoc_count dtype: int64 - name: nbom_count dtype: int64 - name: nbum_count dtype: int64 - name: N-9-fluorenylmethoxycarbonyl_count dtype: int64 - name: N-2,6-dimethoxybenzoyl_count dtype: int64 - name: dmbz_count dtype: int64 - name: N-2,4-dinitrophenyl_count dtype: int64 - name: dnp_count dtype: int64 - name: cyclohexyl;_count dtype: int64 - name: tert-butyldimethylsilyl_count dtype: int64 - name: tbdms_count dtype: int64 - name: tert-butyldiphenylsilyl_count dtype: int64 - name: propargyloxycarbonyl_count dtype: int64 - name: tbdps_count dtype: int64 - name: 2,6-dichlorobenzyl_count dtype: int64 - name: 2-bromobenzyl_count dtype: int64 - name: 2-bromobenzyloxycarbonyl_count dtype: int64 - name: 3-pentyl_count dtype: int64 - name: dcb_count dtype: int64 - name: brbn_count dtype: int64 - name: brz_count dtype: int64 - name: pen_count dtype: int64 - name: tegb_count dtype: int64 - name: boc-n-methyl-n-[2-(methylamino)ethyl]carbamoyl_count dtype: int64 - name: boc-nmec_count dtype: int64 - name: formyl_count dtype: int64 - name: cyclohexyloxycarbonyl_count dtype: int64 - name: for_count dtype: int64 - name: hoc_count dtype: int64 - name: cyclopropane_count dtype: int64 - name: spiropentane_count dtype: int64 - name: cyclobutane_count dtype: int64 - name: cyclopentane_count dtype: int64 - name: furan_count dtype: int64 - name: thiophene_count dtype: int64 - name: pyrrole_count dtype: int64 - name: 2H-pyrrole_count dtype: int64 - name: 3H-pyrrole_count dtype: int64 - name: pyrazole_count dtype: int64 - name: 2H-imidazole_count dtype: int64 - name: 1,2,3-triazole_count dtype: int64 - name: 1,2,4-triazole_count dtype: int64 - name: 1,2-dithiole_count dtype: int64 - name: 1,3-dithiole_count dtype: int64 - name: 3H-1,2-oxathiole_count dtype: int64 - name: isoxazole_count dtype: int64 - name: oxazole_count dtype: int64 - name: thiazole_count dtype: int64 - name: isothiazole_count dtype: int64 - name: 1,2,3-oxadiazole_count dtype: int64 - name: 1,2,4-oxadiazole_count dtype: int64 - name: 1,2,5-oxadiazole_count dtype: int64 - name: 1,3,4-oxadiazole_count dtype: int64 - name: 1,2,3,4-oxatriazole_count dtype: int64 - name: 1,2,3,5-oxatriazole_count dtype: int64 - name: 3H-1,2,3-dioxazole_count dtype: int64 - name: 1,2,4-dioxazole_count dtype: int64 - name: 1,3,2-dioxazole_count dtype: int64 - name: 1,3,4-dioxazole_count dtype: int64 - name: 5H-1,2,5-oxathiazole_count dtype: int64 - name: 1,3-oxathiole_count dtype: int64 - name: benzene_count dtype: int64 - name: cyclohexane_count dtype: int64 - name: 2H-pyran_count dtype: int64 - name: 4H-pyran_count dtype: int64 - name: 2H-pyran-2-one_count dtype: int64 - name: 4H-pyran-4-one_count dtype: int64 - name: 1,2-dioxin_count dtype: int64 - name: 1,3-dioxin_count dtype: int64 - name: pyridine_count dtype: int64 - name: pyridazine_count dtype: int64 - name: pyrimidine_count dtype: int64 - name: pyrazine_count dtype: int64 - name: piperazine_count dtype: int64 - name: 1,3,5-triazine_count dtype: int64 - name: 1,2,4-triazine_count dtype: int64 - name: 1,2,3-triazine_count dtype: int64 - name: 4H-1,2-Oxazine_count dtype: int64 - name: 2H-1,3-Oxazine_count dtype: int64 - name: 6H-1,3-Oxazine_count dtype: int64 - name: 6H-1,2-Oxazine_count dtype: int64 - name: 1,4-Oxazine_count dtype: int64 - name: 2H-1,2-Oxazine_count dtype: int64 - name: 4H-1,4-Oxazine_count dtype: int64 - name: 1,2,5-Oxathiazine_count dtype: int64 - name: 1,2,6-Oxathiazine_count dtype: int64 - name: 1,2,4-Oxadiazine_count dtype: int64 - name: 1,3,5-Oxadiazine_count dtype: int64 - name: morpholine_count dtype: int64 - name: azepine_count dtype: int64 - name: oxepin_count dtype: int64 - name: thiepin_count dtype: int64 - name: 4H-1,2-diazepine_count dtype: int64 - name: indene_count dtype: int64 - name: 2H-indene_count dtype: int64 - name: benzofuran_count dtype: int64 - name: isobenzofuran_count dtype: int64 - name: benzo[b]thiophene_count dtype: int64 - name: benzo[c]thiophene_count dtype: int64 - name: indole_count dtype: int64 - name: 3H-indole_count dtype: int64 - name: 1H-indole_count dtype: int64 - name: cyclopenta[b]pyridine_count dtype: int64 - name: pyrano[3,4-b]-pyrrole_count dtype: int64 - name: indazole_count dtype: int64 - name: benzisoxazole_count dtype: int64 - name: benzoxazole_count dtype: int64 - name: 2,1-benzisoxazole_count dtype: int64 - name: naphthalene_count dtype: int64 - name: 1,2,3,4-tetrahydronaphthalene_count dtype: int64 - name: octahydronaphthalene_count dtype: int64 - name: 2H-1-benzopyran_count dtype: int64 - name: 2H-1-benzopyran-2-one_count dtype: int64 - name: 4H-1-benzopyran-4-one_count dtype: int64 - name: 1H-2-benzopyran-1-one_count dtype: int64 - name: 3H-2-benzopyran-1-one_count dtype: int64 - name: quinoline_count dtype: int64 - name: isoquinoline_count dtype: int64 - name: cinnoline_count dtype: int64 - name: quinazoline_count dtype: int64 - name: 1,8-napthyhridine_count dtype: int64 - name: 1,7-napththyridine_count dtype: int64 - name: 1,5-napththridine_count dtype: int64 - name: 1,6-napthyridine_count dtype: int64 - name: 2H-1,3-benzoxazine_count dtype: int64 - name: 2H-1,4-benzoxazine_count dtype: int64 - name: 1H-2,3-benzoxazine_count dtype: int64 - name: 4H-3,1-benzoxazine_count dtype: int64 - name: 2H-1,2-benzoxazine_count dtype: int64 - name: 4H-1,3-benzoxazine_count dtype: int64 - name: anthracene_count dtype: int64 - name: phenanthrene_count dtype: int64 - name: phenalene_count dtype: int64 - name: fluorene_count dtype: int64 - name: carbazole_count dtype: int64 - name: xanthene_count dtype: int64 - name: acridine_count dtype: int64 - name: norpinane_count dtype: int64 - name: 7H-purine_count dtype: int64 - name: steroid_ring_system_count dtype: int64 - name: imidazole_count dtype: int64 - name: thiazol-2-amine_count dtype: int64 - name: tetrazole_count dtype: int64 - name: cytosine_count dtype: int64 - name: adenine_count dtype: int64 - name: 5-methylindole_count dtype: int64 - name: isocaffeine_count dtype: int64 - name: tetrazolethiol_count dtype: int64 - name: 3-methylisoxazole_count dtype: int64 - name: 1-methylimidazole_count dtype: int64 - name: 2-methylimidazole_count dtype: int64 - name: guanine_count dtype: int64 - name: tosufloxacin_count dtype: int64 - name: acetamido_count dtype: int64 - name: acetoacetyl_count dtype: int64 - name: acetyl_count dtype: int64 - name: acryloyl_count dtype: int64 - name: alanyl_count dtype: int64 - name: beta-alanyl_count dtype: int64 - name: allylidene_count dtype: int64 - name: amidino_count dtype: int64 - name: amino_count dtype: int64 - name: amyl_count dtype: int64 - name: anilino_count dtype: int64 - name: anisidino_count dtype: int64 - name: anthranoyl_count dtype: int64 - name: arsino_count dtype: int64 - name: azelaoyl_count dtype: int64 - name: azido_count dtype: int64 - name: azo_count dtype: int64 - name: azoxy_count dtype: int64 - name: benzal_count dtype: int64 - name: benzamido_count dtype: int64 - name: benzhydrol_count dtype: int64 - name: benzoxy_count dtype: int64 - name: benzoyl_count dtype: int64 - name: benzylidene_count dtype: int64 - name: benzylidyne_count dtype: int64 - name: biphenylyl_count dtype: int64 - name: biphenylene_count dtype: int64 - name: butoxy_count dtype: int64 - name: sec-butoxy_count dtype: int64 - name: tert-butoxy_count dtype: int64 - name: butyl_count dtype: int64 - name: sec-butyl_count dtype: int64 - name: butyryl_count dtype: int64 - name: caproyl_count dtype: int64 - name: capryl_count dtype: int64 - name: capryloyl_count dtype: int64 - name: carbamido_count dtype: int64 - name: carbamoyl_count dtype: int64 - name: carbamyl_count dtype: int64 - name: carbazoyl_count dtype: int64 - name: carbethoxy_count dtype: int64 - name: carbonyl_count dtype: int64 - name: carboxy_count dtype: int64 - name: cetyl_count dtype: int64 - name: chloroformyl_count dtype: int64 - name: cinnamoyl_count dtype: int64 - name: cinnamyl_count dtype: int64 - name: cinnamylidene_count dtype: int64 - name: cresyl_count dtype: int64 - name: crotonoyl_count dtype: int64 - name: crotyl_count dtype: int64 - name: cyanamido_count dtype: int64 - name: cyanato_count dtype: int64 - name: cyano_count dtype: int64 - name: decanedioyl_count dtype: int64 - name: decanoyl_count dtype: int64 - name: diazo_count dtype: int64 - name: diazoamino_count dtype: int64 - name: disilanyl_count dtype: int64 - name: disiloxanyloxy_count dtype: int64 - name: disulfinyl_count dtype: int64 - name: dithio_count dtype: int64 - name: enanthoyl_count dtype: int64 - name: epoxy_count dtype: int64 - name: ethenyl_count dtype: int64 - name: ethynyl_count dtype: int64 - name: ethoxy_count dtype: int64 - name: ethylene_count dtype: int64 - name: ethylidene_count dtype: int64 - name: ethylthio_count dtype: int64 - name: formamido_count dtype: int64 - name: furmaroyl_count dtype: int64 - name: furfuryl_count dtype: int64 - name: furfurylidene_count dtype: int64 - name: glutamoyl_count dtype: int64 - name: glutaryl_count dtype: int64 - name: glycylamino_count dtype: int64 - name: glycoloyl_count dtype: int64 - name: glycyl_count dtype: int64 - name: glyoxyoyl_count dtype: int64 - name: guanidino_count dtype: int64 - name: guanyl_count dtype: int64 - name: heptadecanoyl_count dtype: int64 - name: heptanamido_count dtype: int64 - name: heptanoyl_count dtype: int64 - name: hexadecanoyl_count dtype: int64 - name: hexamethylene_count dtype: int64 - name: hexanedioyl_count dtype: int64 - name: hippuryl_count dtype: int64 - name: hydrazino_count dtype: int64 - name: hydrazo_count dtype: int64 - name: hydrocinnamoyl_count dtype: int64 - name: hydroperoxy_count dtype: int64 - name: hydroxyamino_count dtype: int64 - name: imino_count dtype: int64 - name: iodoso_count dtype: int64 - name: iodyl_count dtype: int64 - name: isoamyl_count dtype: int64 - name: isobutenyl_count dtype: int64 - name: isobutoxy_count dtype: int64 - name: isobutyl_count dtype: int64 - name: isobutylidene_count dtype: int64 - name: isobutyryl_count dtype: int64 - name: isocyanato_count dtype: int64 - name: isocyano_count dtype: int64 - name: isohexyl_count dtype: int64 - name: isoleucyl_count dtype: int64 - name: isonitroso_count dtype: int64 - name: isopentyl_count dtype: int64 - name: isopentylidene_count dtype: int64 - name: isopropenyl_count dtype: int64 - name: isopropoxy_count dtype: int64 - name: isopropyl_count dtype: int64 - name: isopropylidene_count dtype: int64 - name: isothiocynato_count dtype: int64 - name: isovaleryl_count dtype: int64 - name: lactoyl_count dtype: int64 - name: lauroyl_count dtype: int64 - name: lauryl_count dtype: int64 - name: leucyl_count dtype: int64 - name: levulinoyl_count dtype: int64 - name: malonyl_count dtype: int64 - name: mandeloyl_count dtype: int64 - name: mercapto_count dtype: int64 - name: mesityl_count dtype: int64 - name: methacryloyl_count dtype: int64 - name: methallyl_count dtype: int64 - name: methionyl_count dtype: int64 - name: methoxy_count dtype: int64 - name: methylene_count dtype: int64 - name: methylthio_count dtype: int64 - name: myristoyl_count dtype: int64 - name: myristyl_count dtype: int64 - name: naphthyl_count dtype: int64 - name: naphthylene_count dtype: int64 - name: neopentyl_count dtype: int64 - name: nitramino_count dtype: int64 - name: nitrosamino_count dtype: int64 - name: nitroso_count dtype: int64 - name: nonanoyl_count dtype: int64 - name: oleoyl_count dtype: int64 - name: oxalyl_count dtype: int64 - name: oxo_count dtype: int64 - name: palmitoyl_count dtype: int64 - name: pentamethylene_count dtype: int64 - name: pentyl_count dtype: int64 - name: tert-pentyl_count dtype: int64 - name: phenacylidene_count dtype: int64 - name: phenethyl_count dtype: int64 - name: phenoxy_count dtype: int64 - name: phenyl_count dtype: int64 - name: phenylene_count dtype: int64 - name: phosphino_count dtype: int64 - name: phosphinyl_count dtype: int64 - name: phospho_count dtype: int64 - name: phosphono_count dtype: int64 - name: phthaloyl_count dtype: int64 - name: picryl_count dtype: int64 - name: pimeloyl_count dtype: int64 - name: piperidino_count dtype: int64 - name: pivaloyl_count dtype: int64 - name: prenyl_count dtype: int64 - name: propargyl_count dtype: int64 - name: 1-propenyl_count dtype: int64 - name: 2-propenyl_count dtype: int64 - name: propionyl_count dtype: int64 - name: propoxy_count dtype: int64 - name: propyl_count dtype: int64 - name: propylidene_count dtype: int64 - name: pyrryl_count dtype: int64 - name: salicyloyl_count dtype: int64 - name: selenyl_count dtype: int64 - name: seryl_count dtype: int64 - name: siloxy_count dtype: int64 - name: silyl_count dtype: int64 - name: silyene_count dtype: int64 - name: sorboyl_count dtype: int64 - name: stearoyl_count dtype: int64 - name: stearyl_count dtype: int64 - name: styryl_count dtype: int64 - name: suberoyl_count dtype: int64 - name: succinyl_count dtype: int64 - name: sulfamino_count dtype: int64 - name: sulfamoyl_count dtype: int64 - name: sulfanilyl_count dtype: int64 - name: sulfeno_count dtype: int64 - name: sulfhydryl_count dtype: int64 - name: sulfinyl_count dtype: int64 - name: sulfo_count dtype: int64 - name: sulfonyl_count dtype: int64 - name: terephthaloyl_count dtype: int64 - name: tetramethylene_count dtype: int64 - name: thienyl_count dtype: int64 - name: thiocarbonyl_count dtype: int64 - name: thiocarboxy_count dtype: int64 - name: thiocyanato_count dtype: int64 - name: thionyl_count dtype: int64 - name: threonyl_count dtype: int64 - name: toluidino_count dtype: int64 - name: toluoyl_count dtype: int64 - name: tolyl_count dtype: int64 - name: alpha-tolyl_count dtype: int64 - name: tolylene_count dtype: int64 - name: tosyl_count dtype: int64 - name: triazano_count dtype: int64 - name: trimethylene_count dtype: int64 - name: valeryl_count dtype: int64 - name: valyl_count dtype: int64 - name: vinyl_count dtype: int64 - name: vinylidene_count dtype: int64 - name: xylidino_count dtype: int64 - name: xylyl_count dtype: int64 - name: xylylene_count dtype: int64 - name: propiolamide_count dtype: int64 - name: fumarate ester_count dtype: int64 - name: allenamide_count dtype: int64 - name: propiolonitrile_count dtype: int64 - name: propargylamide_count dtype: int64 - name: arylsulfonyl bicyclobutane_count dtype: int64 - name: haloalkane_count dtype: int64 - name: alpha-halomethyl_count dtype: int64 - name: alpha-haloamide_count dtype: int64 - name: alpha-haloester_count dtype: int64 - name: epoxide_count dtype: int64 - name: aziridine_count dtype: int64 - name: nitroalkane_count dtype: int64 - name: acrylamide_count dtype: int64 - name: cyanoenone_count dtype: int64 - name: aldehyde_count dtype: int64 - name: ketone_count dtype: int64 - name: nitrile_count dtype: int64 - name: cyanamide_count dtype: int64 - name: isothicyanate_count dtype: int64 - name: sulfone_count dtype: int64 - name: sulfonyl fluoride_count dtype: int64 - name: sulfonimidoyl fluoride_count dtype: int64 - name: aryl fluorosulfate_count dtype: int64 - name: ester_count dtype: int64 - name: sulfonamide_count dtype: int64 - name: 2-carbonyl arylboronic acid_count dtype: int64 - name: n-methyl isoxazolium_count dtype: int64 - name: oxaziridine_count dtype: int64 - name: carboxyl_count dtype: int64 - name: ether_count dtype: int64 - name: alkanol_count dtype: int64 - name: thiol_count dtype: int64 - name: halogen_count dtype: int64 - name: amine_count dtype: int64 - name: amide_count dtype: int64 - name: num_valence_electrons dtype: int64 - name: rotable_proportion dtype: float64 - name: non_rotable_proportion dtype: float64 - name: num_unspecified_bond dtype: float64 - name: num_single_bonds dtype: float64 - name: num_double_bonds dtype: float64 - name: num_triple_bonds dtype: float64 - name: num_quadruple_bonds dtype: float64 - name: num_quintuple_bonds dtype: float64 - name: num_hextuple_bonds dtype: float64 - name: num_oneandahalf_bonds dtype: float64 - name: num_twoandahalf_bonds dtype: float64 - name: num_threeandahalf_bonds dtype: float64 - name: num_fourandahalf_bonds dtype: float64 - name: num_fiveandahalf_bonds dtype: float64 - name: num_aromatic_bonds dtype: float64 - name: num_ionic_bonds dtype: float64 - name: num_hydrogen_bonds dtype: float64 - name: num_threecenter_bonds dtype: float64 - name: num_dativeone_bonds dtype: float64 - name: num_dative_bonds dtype: float64 - name: num_other_bonds dtype: float64 - name: num_zero_bonds dtype: float64 - name: num_bonds dtype: int64 - name: molecular_formula dtype: string - name: monoisotopic_molecular_mass dtype: float64 - name: carbon_mass dtype: float64 - name: hydrogen_mass dtype: float64 - name: nitrogen_mass dtype: float64 - name: oxygen_mass dtype: float64 - name: num_carbon_atoms dtype: int64 - name: num_hydrogen_atoms dtype: int64 - name: num_nitrogen_atoms dtype: int64 - name: num_oxygen_atoms dtype: int64 - name: num_hydrogen_bond_acceptors dtype: int64 - name: num_hydrogen_bond_donors dtype: int64 - name: num_lipinski_violations dtype: int64 - name: inertial_shape_factor dtype: float64 - name: eccentricity dtype: float64 - name: asphericity dtype: float64 - name: npr1_value dtype: float64 - name: npr2_value dtype: float64 - name: pmi1_value dtype: float64 - name: pmi2_value dtype: float64 - name: pmi3_value dtype: float64 - name: num_chiral_centers dtype: int64 - name: representation dtype: string splits: - name: train num_bytes: 2758973 num_examples: 499 download_size: 490161 dataset_size: 2758973 - config_name: rdkit_feat_4 features: - name: tert-butyloxycarbonyl_count dtype: int64 - name: representation_type dtype: string - name: trityl_count dtype: int64 - name: 3,5-dimethoxyphenylisoproxycarbonyl_count dtype: int64 - name: 2-(4-biphenyl)isopropoxycarbonyl_count dtype: int64 - name: 2-nitrophenylsulfenyl_count dtype: int64 - name: boc_count dtype: int64 - name: trt_count dtype: int64 - name: ddz_count dtype: int64 - name: bpoc_count dtype: int64 - name: nps_count dtype: int64 - name: 9-fluorenylmethoxycarbonyl_count dtype: int64 - name: 2-(4-nitrophenylsulfonyl)ethoxycarbonyl_count dtype: int64 - name: (1,1-dioxobenzo[b]thiophene-2-yl)methyloxycarbonyl_count dtype: int64 - name: (1,1-dioxonaptho[1,2-b]thiophene-2-yl)methyloxycarbonyl_count dtype: int64 - name: 1-(4,4-dimethyl-2,6-dioxocyclohex-1-ylidene)-3-methylbutyl_count dtype: int64 - name: 2,7-di-tert-butyl-fmoc_count dtype: int64 - name: 2-fluoro-fmoc_count dtype: int64 - name: 2-monoisooctyl-fmoc_count dtype: int64 - name: 2,7-diisooctyl-fmoc_count dtype: int64 - name: tetrachlorophthaloyl_count dtype: int64 - name: 2-[phenyl(methyl)sulfonio])ethyloxycarbonyltetrafluoroborate_count dtype: int64 - name: ethanesulfonylethoxycarbonyl_count dtype: int64 - name: 2-(4-sulfophenylsulfonyl)ethoxycarbonyl_count dtype: int64 - name: fmoc_count dtype: int64 - name: nsc_count dtype: int64 - name: bsmoc_count dtype: int64 - name: alpha-nsmoc_count dtype: int64 - name: ivdde_count dtype: int64 - name: fmoc*_count dtype: int64 - name: fmoc(fmoc(2f))_count dtype: int64 - name: mio-fmoc_count dtype: int64 - name: dio-fmoc_count dtype: int64 - name: tcp_count dtype: int64 - name: pms_count dtype: int64 - name: esc_count dtype: int64 - name: sps_count dtype: int64 - name: benzyloxycarbonyl_count dtype: int64 - name: allyloxycarbonyl_count dtype: int64 - name: o-nitrobenzenesulfonyl_count dtype: int64 - name: 2,4-dinitrobenzenesulfonyl_count dtype: int64 - name: benzothiazole-2-sulfonyl_count dtype: int64 - name: 2,2,2-trichloroethyloxycarbonyl_count dtype: int64 - name: dithiasuccinoyl_count dtype: int64 - name: p-nitrobenzyloxycarbonyl_count dtype: int64 - name: alpha-azidoacids_count dtype: int64 - name: proparglyoxycarbonyl_count dtype: int64 - name: o-nitrobenzylcarbonyl_count dtype: int64 - name: 4-nitroveratryloxycarbonyl_count dtype: int64 - name: 2-(2-nitrophenyl)propyloxycarbonyl_count dtype: int64 - name: 2-(3,4-methylenedioxy-6-nitrophenyl)propyloxycarbonyl_count dtype: int64 - name: 9-(4-bromophenyl)-9-fluorenyl_count dtype: int64 - name: azidomethoxycarbonyl_count dtype: int64 - name: hexafluoroacetone_count dtype: int64 - name: Z_count dtype: int64 - name: alloc_count dtype: int64 - name: o-nbs_count dtype: int64 - name: d-nbs_count dtype: int64 - name: bts_count dtype: int64 - name: troc_count dtype: int64 - name: dts_count dtype: int64 - name: pnz_count dtype: int64 - name: poc_count dtype: int64 - name: onz_count dtype: int64 - name: nvoc_count dtype: int64 - name: nppoc_count dtype: int64 - name: mnppoc_count dtype: int64 - name: brphf_count dtype: int64 - name: azoc_count dtype: int64 - name: hfa_count dtype: int64 - name: 2-chlorobenzyloxycarbonyl_count dtype: int64 - name: 4-methyltrityl_count dtype: int64 - name: cl-z_count dtype: int64 - name: mtt_count dtype: int64 - name: 1-(4,4-dimethyl-2,6-dioxocylohex-1-ylidene)-3-methylbutyl_count dtype: int64 - name: trifluoroacetyl_count dtype: int64 - name: 2-(methylsulfonyl)ethoxycarbonyl_count dtype: int64 - name: tfa_count dtype: int64 - name: msc_count dtype: int64 - name: phenyldisulphanylethyloxycarbonyl_count dtype: int64 - name: 2-pyridyldisulphanylethyloxycarbonyl_count dtype: int64 - name: phdec_count dtype: int64 - name: pydec_count dtype: int64 - name: tert-butyl_count dtype: int64 - name: 2-chlorotrityl_count dtype: int64 - name: 2-4-dimethyoxybenzyl_count dtype: int64 - name: 2-phenylisopropyl_count dtype: int64 - name: 5-phenyl-3,4-ethylenedioxythenyl_count dtype: int64 - name: bu_count dtype: int64 - name: 2-cl-trt_count dtype: int64 - name: dmb_count dtype: int64 - name: 2-ph-pr_count dtype: int64 - name: phenyl-edotn_count dtype: int64 - name: 9-fluorenylmethyl_count dtype: int64 - name: 4-(N-[1-(4,4-dimethyl-2,6-dioxocylocheylidene)-3-methylbutyl]-amino)benzyl_count dtype: int64 - name: methyl_count dtype: int64 - name: ethyl_count dtype: int64 - name: carbamoylmethyl_count dtype: int64 - name: fm_count dtype: int64 - name: dmab_count dtype: int64 - name: me_count dtype: int64 - name: et_count dtype: int64 - name: cam_count dtype: int64 - name: allyl_count dtype: int64 - name: benzyl_count dtype: int64 - name: phenacyl_count dtype: int64 - name: p-nitrobenzyl_count dtype: int64 - name: 2-trimethylsilyethyl_count dtype: int64 - name: (2-phenyl-2-trimethylsilyl)ethyl_count dtype: int64 - name: 2-(trimethylsilyl)isopropyl_count dtype: int64 - name: 2,2,2-trichloroethyl_count dtype: int64 - name: p-hydroxyphenacyl_count dtype: int64 - name: 4,5-dimethyoxy-2-nitrobenzyl_count dtype: int64 - name: 1,1-dimethylallyl_count dtype: int64 - name: pentaaminecobalt_III_count dtype: int64 - name: al_count dtype: int64 - name: bn_count dtype: int64 - name: pac_count dtype: int64 - name: pnb_count dtype: int64 - name: tmse_count dtype: int64 - name: ptmse_count dtype: int64 - name: tmsi_count dtype: int64 - name: tce_count dtype: int64 - name: php_count dtype: int64 - name: dmnb_count dtype: int64 - name: dma_count dtype: int64 - name: cyclohexyl_count dtype: int64 - name: b-menthyl_count dtype: int64 - name: b-3-methylpent-3-yl_count dtype: int64 - name: 4-(3,6,9-trioxadecyl)oxybenzyl_count dtype: int64 - name: chx_count dtype: int64 - name: men_count dtype: int64 - name: mpe_count dtype: int64 - name: tegbz_count dtype: int64 - name: 9-fluoroenylmethyl_count dtype: int64 - name: 4-(N-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methyl-butyl]-amino)benzyl_count dtype: int64 - name: trimethylsilylethyl_count dtype: int64 - name: 4,5-dimethoxy-2-nitrobenzyloxycarbonyl_count dtype: int64 - name: pseudoprolines_count dtype: int64 - name: 2-hydroxy-4-methoxybenzyl_count dtype: int64 - name: 2,4-dimethoxybenzyl_count dtype: int64 - name: 2,4,6-trimethoxybenzyl_count dtype: int64 - name: 1-methyl-3-indolylmethyl_count dtype: int64 - name: 3,4-ethylene-dioxy-2-thenyl_count dtype: int64 - name: hmb_count dtype: int64 - name: tmob_count dtype: int64 - name: mim_count dtype: int64 - name: edot_count dtype: int64 - name: 4-methoxy-2-nitro-benzyl_count dtype: int64 - name: (6-hydroxy-3-oxido-1,3-benz[d]oxathiol-5-yl)methyl_count dtype: int64 - name: 2-hydroxy-4-methoxy-5-(methylsulfinyl)benzyl_count dtype: int64 - name: n-boc-n-methyl[2-(methylamino)ethyl]carbamoyl-hmb_count dtype: int64 - name: 9-xanthenyl_count dtype: int64 - name: cyclopropyldimethylcarbinyl_count dtype: int64 - name: 4,4-dimethoxybenzhydryl_count dtype: int64 - name: xan_count dtype: int64 - name: cpd_count dtype: int64 - name: mbh_count dtype: int64 - name: p-toluenesulfonyl_count dtype: int64 - name: 2,2,5,7,8-pentamethylchroman-6-sulfonyl_count dtype: int64 - name: 2,2,4,6,7-pentamethyl-2,3-dihydrobenzofuran-5-sulfonyl_count dtype: int64 - name: mesityl-2-sulfonyl_count dtype: int64 - name: 4-methoxy-2,3,6-trimethylphenylsulfonyl_count dtype: int64 - name: 1,2-dimethylindole-3-sulfonyl_count dtype: int64 - name: w,w-bis-tert-butyloxycarbonyl_count dtype: int64 - name: 5-dibenzosuberenyl_count dtype: int64 - name: 5-dibenzosuberyl_count dtype: int64 - name: 2-methoxy-5-dibenzosuberyl_count dtype: int64 - name: nitro_count dtype: int64 - name: tos_count dtype: int64 - name: pmc_count dtype: int64 - name: pbf_count dtype: int64 - name: mts_count dtype: int64 - name: mtr_count dtype: int64 - name: mis_count dtype: int64 - name: bis-boc_count dtype: int64 - name: suben_count dtype: int64 - name: sub_count dtype: int64 - name: mesub_count dtype: int64 - name: no2_count dtype: int64 - name: w,w-bis-benzyloxycarbonyl_count dtype: int64 - name: w,w-bis-allyloxycarbonyl_count dtype: int64 - name: z-small_count dtype: int64 - name: p-methylbenzyl_count dtype: int64 - name: p-methoxybenzyl_count dtype: int64 - name: monomethoxytrityl_count dtype: int64 - name: trimethoxybenzyl_count dtype: int64 - name: 2,2,4,6,7-pentamethyl-5-dihydrobenzofuranylmethyl_count dtype: int64 - name: 1-adamantyl_count dtype: int64 - name: meb_count dtype: int64 - name: mob_count dtype: int64 - name: mmt_count dtype: int64 - name: pmbf_count dtype: int64 - name: 1-ada_count dtype: int64 - name: 2-(2,4-dinitrophenyl)ethyl_count dtype: int64 - name: 9-fluororenylmethoxycarbonyl_count dtype: int64 - name: dnpe_count dtype: int64 - name: acetamidomethyl_count dtype: int64 - name: phenylacetamidomethyl_count dtype: int64 - name: 5-tert-butylmercapto_count dtype: int64 - name: 3-nitro-2-pyridinesulfenyl_count dtype: int64 - name: 2-pyridinesulfenyl_count dtype: int64 - name: N-allyloxycarbonyl-N-[2,3,5,6-tetrafluoro-4-(phenylthio)phenyl]]aminomethyl_count dtype: int64 - name: o-nitrobenzyl_count dtype: int64 - name: 4-picolyl_count dtype: int64 - name: ninhydrin_count dtype: int64 - name: acm_count dtype: int64 - name: phacm_count dtype: int64 - name: sbu_count dtype: int64 - name: npys_count dtype: int64 - name: s-pyr_count dtype: int64 - name: fsam_count dtype: int64 - name: onb_count dtype: int64 - name: nin_count dtype: int64 - name: n-tosyl_count dtype: int64 - name: n-trityl_count dtype: int64 - name: n-monomethoxytrityl_count dtype: int64 - name: n-methyltrityl_count dtype: int64 - name: n-tert-butyloxycarbonyl_count dtype: int64 - name: n-2,4-dimethylpent-3-yloxycarbonyl_count dtype: int64 - name: n-benzyloxymethyl_count dtype: int64 - name: n-tert-butoxymethyl_count dtype: int64 - name: ntos_count dtype: int64 - name: ntrt_count dtype: int64 - name: nmtt_count dtype: int64 - name: nmmt_count dtype: int64 - name: nboc_count dtype: int64 - name: ndoc_count dtype: int64 - name: nbom_count dtype: int64 - name: nbum_count dtype: int64 - name: N-9-fluorenylmethoxycarbonyl_count dtype: int64 - name: N-2,6-dimethoxybenzoyl_count dtype: int64 - name: dmbz_count dtype: int64 - name: N-2,4-dinitrophenyl_count dtype: int64 - name: dnp_count dtype: int64 - name: cyclohexyl;_count dtype: int64 - name: tert-butyldimethylsilyl_count dtype: int64 - name: tbdms_count dtype: int64 - name: tert-butyldiphenylsilyl_count dtype: int64 - name: propargyloxycarbonyl_count dtype: int64 - name: tbdps_count dtype: int64 - name: 2,6-dichlorobenzyl_count dtype: int64 - name: 2-bromobenzyl_count dtype: int64 - name: 2-bromobenzyloxycarbonyl_count dtype: int64 - name: 3-pentyl_count dtype: int64 - name: dcb_count dtype: int64 - name: brbn_count dtype: int64 - name: brz_count dtype: int64 - name: pen_count dtype: int64 - name: tegb_count dtype: int64 - name: boc-n-methyl-n-[2-(methylamino)ethyl]carbamoyl_count dtype: int64 - name: boc-nmec_count dtype: int64 - name: formyl_count dtype: int64 - name: cyclohexyloxycarbonyl_count dtype: int64 - name: for_count dtype: int64 - name: hoc_count dtype: int64 - name: cyclopropane_count dtype: int64 - name: spiropentane_count dtype: int64 - name: cyclobutane_count dtype: int64 - name: cyclopentane_count dtype: int64 - name: furan_count dtype: int64 - name: thiophene_count dtype: int64 - name: pyrrole_count dtype: int64 - name: 2H-pyrrole_count dtype: int64 - name: 3H-pyrrole_count dtype: int64 - name: pyrazole_count dtype: int64 - name: 2H-imidazole_count dtype: int64 - name: 1,2,3-triazole_count dtype: int64 - name: 1,2,4-triazole_count dtype: int64 - name: 1,2-dithiole_count dtype: int64 - name: 1,3-dithiole_count dtype: int64 - name: 3H-1,2-oxathiole_count dtype: int64 - name: isoxazole_count dtype: int64 - name: oxazole_count dtype: int64 - name: thiazole_count dtype: int64 - name: isothiazole_count dtype: int64 - name: 1,2,3-oxadiazole_count dtype: int64 - name: 1,2,4-oxadiazole_count dtype: int64 - name: 1,2,5-oxadiazole_count dtype: int64 - name: 1,3,4-oxadiazole_count dtype: int64 - name: 1,2,3,4-oxatriazole_count dtype: int64 - name: 1,2,3,5-oxatriazole_count dtype: int64 - name: 3H-1,2,3-dioxazole_count dtype: int64 - name: 1,2,4-dioxazole_count dtype: int64 - name: 1,3,2-dioxazole_count dtype: int64 - name: 1,3,4-dioxazole_count dtype: int64 - name: 5H-1,2,5-oxathiazole_count dtype: int64 - name: 1,3-oxathiole_count dtype: int64 - name: benzene_count dtype: int64 - name: cyclohexane_count dtype: int64 - name: 2H-pyran_count dtype: int64 - name: 4H-pyran_count dtype: int64 - name: 2H-pyran-2-one_count dtype: int64 - name: 4H-pyran-4-one_count dtype: int64 - name: 1,2-dioxin_count dtype: int64 - name: 1,3-dioxin_count dtype: int64 - name: pyridine_count dtype: int64 - name: pyridazine_count dtype: int64 - name: pyrimidine_count dtype: int64 - name: pyrazine_count dtype: int64 - name: piperazine_count dtype: int64 - name: 1,3,5-triazine_count dtype: int64 - name: 1,2,4-triazine_count dtype: int64 - name: 1,2,3-triazine_count dtype: int64 - name: 4H-1,2-Oxazine_count dtype: int64 - name: 2H-1,3-Oxazine_count dtype: int64 - name: 6H-1,3-Oxazine_count dtype: int64 - name: 6H-1,2-Oxazine_count dtype: int64 - name: 1,4-Oxazine_count dtype: int64 - name: 2H-1,2-Oxazine_count dtype: int64 - name: 4H-1,4-Oxazine_count dtype: int64 - name: 1,2,5-Oxathiazine_count dtype: int64 - name: 1,2,6-Oxathiazine_count dtype: int64 - name: 1,2,4-Oxadiazine_count dtype: int64 - name: 1,3,5-Oxadiazine_count dtype: int64 - name: morpholine_count dtype: int64 - name: azepine_count dtype: int64 - name: oxepin_count dtype: int64 - name: thiepin_count dtype: int64 - name: 4H-1,2-diazepine_count dtype: int64 - name: indene_count dtype: int64 - name: 2H-indene_count dtype: int64 - name: benzofuran_count dtype: int64 - name: isobenzofuran_count dtype: int64 - name: benzo[b]thiophene_count dtype: int64 - name: benzo[c]thiophene_count dtype: int64 - name: indole_count dtype: int64 - name: 3H-indole_count dtype: int64 - name: 1H-indole_count dtype: int64 - name: cyclopenta[b]pyridine_count dtype: int64 - name: pyrano[3,4-b]-pyrrole_count dtype: int64 - name: indazole_count dtype: int64 - name: benzisoxazole_count dtype: int64 - name: benzoxazole_count dtype: int64 - name: 2,1-benzisoxazole_count dtype: int64 - name: naphthalene_count dtype: int64 - name: 1,2,3,4-tetrahydronaphthalene_count dtype: int64 - name: octahydronaphthalene_count dtype: int64 - name: 2H-1-benzopyran_count dtype: int64 - name: 2H-1-benzopyran-2-one_count dtype: int64 - name: 4H-1-benzopyran-4-one_count dtype: int64 - name: 1H-2-benzopyran-1-one_count dtype: int64 - name: 3H-2-benzopyran-1-one_count dtype: int64 - name: quinoline_count dtype: int64 - name: isoquinoline_count dtype: int64 - name: cinnoline_count dtype: int64 - name: quinazoline_count dtype: int64 - name: 1,8-napthyhridine_count dtype: int64 - name: 1,7-napththyridine_count dtype: int64 - name: 1,5-napththridine_count dtype: int64 - name: 1,6-napthyridine_count dtype: int64 - name: 2H-1,3-benzoxazine_count dtype: int64 - name: 2H-1,4-benzoxazine_count dtype: int64 - name: 1H-2,3-benzoxazine_count dtype: int64 - name: 4H-3,1-benzoxazine_count dtype: int64 - name: 2H-1,2-benzoxazine_count dtype: int64 - name: 4H-1,3-benzoxazine_count dtype: int64 - name: anthracene_count dtype: int64 - name: phenanthrene_count dtype: int64 - name: phenalene_count dtype: int64 - name: fluorene_count dtype: int64 - name: carbazole_count dtype: int64 - name: xanthene_count dtype: int64 - name: acridine_count dtype: int64 - name: norpinane_count dtype: int64 - name: 7H-purine_count dtype: int64 - name: steroid_ring_system_count dtype: int64 - name: imidazole_count dtype: int64 - name: thiazol-2-amine_count dtype: int64 - name: tetrazole_count dtype: int64 - name: cytosine_count dtype: int64 - name: adenine_count dtype: int64 - name: 5-methylindole_count dtype: int64 - name: isocaffeine_count dtype: int64 - name: tetrazolethiol_count dtype: int64 - name: 3-methylisoxazole_count dtype: int64 - name: 1-methylimidazole_count dtype: int64 - name: 2-methylimidazole_count dtype: int64 - name: guanine_count dtype: int64 - name: tosufloxacin_count dtype: int64 - name: acetamido_count dtype: int64 - name: acetoacetyl_count dtype: int64 - name: acetyl_count dtype: int64 - name: acryloyl_count dtype: int64 - name: alanyl_count dtype: int64 - name: beta-alanyl_count dtype: int64 - name: allylidene_count dtype: int64 - name: amidino_count dtype: int64 - name: amino_count dtype: int64 - name: amyl_count dtype: int64 - name: anilino_count dtype: int64 - name: anisidino_count dtype: int64 - name: anthranoyl_count dtype: int64 - name: arsino_count dtype: int64 - name: azelaoyl_count dtype: int64 - name: azido_count dtype: int64 - name: azo_count dtype: int64 - name: azoxy_count dtype: int64 - name: benzal_count dtype: int64 - name: benzamido_count dtype: int64 - name: benzhydrol_count dtype: int64 - name: benzoxy_count dtype: int64 - name: benzoyl_count dtype: int64 - name: benzylidene_count dtype: int64 - name: benzylidyne_count dtype: int64 - name: biphenylyl_count dtype: int64 - name: biphenylene_count dtype: int64 - name: butoxy_count dtype: int64 - name: sec-butoxy_count dtype: int64 - name: tert-butoxy_count dtype: int64 - name: butyl_count dtype: int64 - name: sec-butyl_count dtype: int64 - name: butyryl_count dtype: int64 - name: caproyl_count dtype: int64 - name: capryl_count dtype: int64 - name: capryloyl_count dtype: int64 - name: carbamido_count dtype: int64 - name: carbamoyl_count dtype: int64 - name: carbamyl_count dtype: int64 - name: carbazoyl_count dtype: int64 - name: carbethoxy_count dtype: int64 - name: carbonyl_count dtype: int64 - name: carboxy_count dtype: int64 - name: cetyl_count dtype: int64 - name: chloroformyl_count dtype: int64 - name: cinnamoyl_count dtype: int64 - name: cinnamyl_count dtype: int64 - name: cinnamylidene_count dtype: int64 - name: cresyl_count dtype: int64 - name: crotonoyl_count dtype: int64 - name: crotyl_count dtype: int64 - name: cyanamido_count dtype: int64 - name: cyanato_count dtype: int64 - name: cyano_count dtype: int64 - name: decanedioyl_count dtype: int64 - name: decanoyl_count dtype: int64 - name: diazo_count dtype: int64 - name: diazoamino_count dtype: int64 - name: disilanyl_count dtype: int64 - name: disiloxanyloxy_count dtype: int64 - name: disulfinyl_count dtype: int64 - name: dithio_count dtype: int64 - name: enanthoyl_count dtype: int64 - name: epoxy_count dtype: int64 - name: ethenyl_count dtype: int64 - name: ethynyl_count dtype: int64 - name: ethoxy_count dtype: int64 - name: ethylene_count dtype: int64 - name: ethylidene_count dtype: int64 - name: ethylthio_count dtype: int64 - name: formamido_count dtype: int64 - name: furmaroyl_count dtype: int64 - name: furfuryl_count dtype: int64 - name: furfurylidene_count dtype: int64 - name: glutamoyl_count dtype: int64 - name: glutaryl_count dtype: int64 - name: glycylamino_count dtype: int64 - name: glycoloyl_count dtype: int64 - name: glycyl_count dtype: int64 - name: glyoxyoyl_count dtype: int64 - name: guanidino_count dtype: int64 - name: guanyl_count dtype: int64 - name: heptadecanoyl_count dtype: int64 - name: heptanamido_count dtype: int64 - name: heptanoyl_count dtype: int64 - name: hexadecanoyl_count dtype: int64 - name: hexamethylene_count dtype: int64 - name: hexanedioyl_count dtype: int64 - name: hippuryl_count dtype: int64 - name: hydrazino_count dtype: int64 - name: hydrazo_count dtype: int64 - name: hydrocinnamoyl_count dtype: int64 - name: hydroperoxy_count dtype: int64 - name: hydroxyamino_count dtype: int64 - name: imino_count dtype: int64 - name: iodoso_count dtype: int64 - name: iodyl_count dtype: int64 - name: isoamyl_count dtype: int64 - name: isobutenyl_count dtype: int64 - name: isobutoxy_count dtype: int64 - name: isobutyl_count dtype: int64 - name: isobutylidene_count dtype: int64 - name: isobutyryl_count dtype: int64 - name: isocyanato_count dtype: int64 - name: isocyano_count dtype: int64 - name: isohexyl_count dtype: int64 - name: isoleucyl_count dtype: int64 - name: isonitroso_count dtype: int64 - name: isopentyl_count dtype: int64 - name: isopentylidene_count dtype: int64 - name: isopropenyl_count dtype: int64 - name: isopropoxy_count dtype: int64 - name: isopropyl_count dtype: int64 - name: isopropylidene_count dtype: int64 - name: isothiocynato_count dtype: int64 - name: isovaleryl_count dtype: int64 - name: lactoyl_count dtype: int64 - name: lauroyl_count dtype: int64 - name: lauryl_count dtype: int64 - name: leucyl_count dtype: int64 - name: levulinoyl_count dtype: int64 - name: malonyl_count dtype: int64 - name: mandeloyl_count dtype: int64 - name: mercapto_count dtype: int64 - name: mesityl_count dtype: int64 - name: methacryloyl_count dtype: int64 - name: methallyl_count dtype: int64 - name: methionyl_count dtype: int64 - name: methoxy_count dtype: int64 - name: methylene_count dtype: int64 - name: methylthio_count dtype: int64 - name: myristoyl_count dtype: int64 - name: myristyl_count dtype: int64 - name: naphthyl_count dtype: int64 - name: naphthylene_count dtype: int64 - name: neopentyl_count dtype: int64 - name: nitramino_count dtype: int64 - name: nitrosamino_count dtype: int64 - name: nitroso_count dtype: int64 - name: nonanoyl_count dtype: int64 - name: oleoyl_count dtype: int64 - name: oxalyl_count dtype: int64 - name: oxo_count dtype: int64 - name: palmitoyl_count dtype: int64 - name: pentamethylene_count dtype: int64 - name: pentyl_count dtype: int64 - name: tert-pentyl_count dtype: int64 - name: phenacylidene_count dtype: int64 - name: phenethyl_count dtype: int64 - name: phenoxy_count dtype: int64 - name: phenyl_count dtype: int64 - name: phenylene_count dtype: int64 - name: phosphino_count dtype: int64 - name: phosphinyl_count dtype: int64 - name: phospho_count dtype: int64 - name: phosphono_count dtype: int64 - name: phthaloyl_count dtype: int64 - name: picryl_count dtype: int64 - name: pimeloyl_count dtype: int64 - name: piperidino_count dtype: int64 - name: pivaloyl_count dtype: int64 - name: prenyl_count dtype: int64 - name: propargyl_count dtype: int64 - name: 1-propenyl_count dtype: int64 - name: 2-propenyl_count dtype: int64 - name: propionyl_count dtype: int64 - name: propoxy_count dtype: int64 - name: propyl_count dtype: int64 - name: propylidene_count dtype: int64 - name: pyrryl_count dtype: int64 - name: salicyloyl_count dtype: int64 - name: selenyl_count dtype: int64 - name: seryl_count dtype: int64 - name: siloxy_count dtype: int64 - name: silyl_count dtype: int64 - name: silyene_count dtype: int64 - name: sorboyl_count dtype: int64 - name: stearoyl_count dtype: int64 - name: stearyl_count dtype: int64 - name: styryl_count dtype: int64 - name: suberoyl_count dtype: int64 - name: succinyl_count dtype: int64 - name: sulfamino_count dtype: int64 - name: sulfamoyl_count dtype: int64 - name: sulfanilyl_count dtype: int64 - name: sulfeno_count dtype: int64 - name: sulfhydryl_count dtype: int64 - name: sulfinyl_count dtype: int64 - name: sulfo_count dtype: int64 - name: sulfonyl_count dtype: int64 - name: terephthaloyl_count dtype: int64 - name: tetramethylene_count dtype: int64 - name: thienyl_count dtype: int64 - name: thiocarbonyl_count dtype: int64 - name: thiocarboxy_count dtype: int64 - name: thiocyanato_count dtype: int64 - name: thionyl_count dtype: int64 - name: threonyl_count dtype: int64 - name: toluidino_count dtype: int64 - name: toluoyl_count dtype: int64 - name: tolyl_count dtype: int64 - name: alpha-tolyl_count dtype: int64 - name: tolylene_count dtype: int64 - name: tosyl_count dtype: int64 - name: triazano_count dtype: int64 - name: trimethylene_count dtype: int64 - name: valeryl_count dtype: int64 - name: valyl_count dtype: int64 - name: vinyl_count dtype: int64 - name: vinylidene_count dtype: int64 - name: xylidino_count dtype: int64 - name: xylyl_count dtype: int64 - name: xylylene_count dtype: int64 - name: propiolamide_count dtype: int64 - name: fumarate ester_count dtype: int64 - name: allenamide_count dtype: int64 - name: propiolonitrile_count dtype: int64 - name: propargylamide_count dtype: int64 - name: arylsulfonyl bicyclobutane_count dtype: int64 - name: haloalkane_count dtype: int64 - name: alpha-halomethyl_count dtype: int64 - name: alpha-haloamide_count dtype: int64 - name: alpha-haloester_count dtype: int64 - name: epoxide_count dtype: int64 - name: aziridine_count dtype: int64 - name: nitroalkane_count dtype: int64 - name: acrylamide_count dtype: int64 - name: cyanoenone_count dtype: int64 - name: aldehyde_count dtype: int64 - name: ketone_count dtype: int64 - name: nitrile_count dtype: int64 - name: cyanamide_count dtype: int64 - name: isothicyanate_count dtype: int64 - name: sulfone_count dtype: int64 - name: sulfonyl fluoride_count dtype: int64 - name: sulfonimidoyl fluoride_count dtype: int64 - name: aryl fluorosulfate_count dtype: int64 - name: ester_count dtype: int64 - name: sulfonamide_count dtype: int64 - name: 2-carbonyl arylboronic acid_count dtype: int64 - name: n-methyl isoxazolium_count dtype: int64 - name: oxaziridine_count dtype: int64 - name: carboxyl_count dtype: int64 - name: ether_count dtype: int64 - name: alkanol_count dtype: int64 - name: thiol_count dtype: int64 - name: halogen_count dtype: int64 - name: amine_count dtype: int64 - name: amide_count dtype: int64 - name: num_valence_electrons dtype: int64 - name: rotable_proportion dtype: float64 - name: non_rotable_proportion dtype: float64 - name: num_unspecified_bond dtype: float64 - name: num_single_bonds dtype: float64 - name: num_double_bonds dtype: float64 - name: num_triple_bonds dtype: float64 - name: num_quadruple_bonds dtype: float64 - name: num_quintuple_bonds dtype: float64 - name: num_hextuple_bonds dtype: float64 - name: num_oneandahalf_bonds dtype: float64 - name: num_twoandahalf_bonds dtype: float64 - name: num_threeandahalf_bonds dtype: float64 - name: num_fourandahalf_bonds dtype: float64 - name: num_fiveandahalf_bonds dtype: float64 - name: num_aromatic_bonds dtype: float64 - name: num_ionic_bonds dtype: float64 - name: num_hydrogen_bonds dtype: float64 - name: num_threecenter_bonds dtype: float64 - name: num_dativeone_bonds dtype: float64 - name: num_dative_bonds dtype: float64 - name: num_other_bonds dtype: float64 - name: num_zero_bonds dtype: float64 - name: num_bonds dtype: int64 - name: molecular_formula dtype: string - name: monoisotopic_molecular_mass dtype: float64 - name: carbon_mass dtype: float64 - name: hydrogen_mass dtype: float64 - name: nitrogen_mass dtype: float64 - name: oxygen_mass dtype: float64 - name: num_carbon_atoms dtype: int64 - name: num_hydrogen_atoms dtype: int64 - name: num_nitrogen_atoms dtype: int64 - name: num_oxygen_atoms dtype: int64 - name: num_hydrogen_bond_acceptors dtype: int64 - name: num_hydrogen_bond_donors dtype: int64 - name: num_lipinski_violations dtype: int64 - name: inertial_shape_factor dtype: float64 - name: eccentricity dtype: float64 - name: asphericity dtype: float64 - name: npr1_value dtype: float64 - name: npr2_value dtype: float64 - name: pmi1_value dtype: float64 - name: pmi2_value dtype: float64 - name: pmi3_value dtype: float64 - name: num_chiral_centers dtype: int64 - name: representation dtype: string splits: - name: train num_bytes: 2763808 num_examples: 500 download_size: 520434 dataset_size: 2763808 - config_name: rdkit_feat_5 features: - name: tert-butyloxycarbonyl_count dtype: int64 - name: representation_type dtype: string - name: trityl_count dtype: int64 - name: 3,5-dimethoxyphenylisoproxycarbonyl_count dtype: int64 - name: 2-(4-biphenyl)isopropoxycarbonyl_count dtype: int64 - name: 2-nitrophenylsulfenyl_count dtype: int64 - name: boc_count dtype: int64 - name: trt_count dtype: int64 - name: ddz_count dtype: int64 - name: bpoc_count dtype: int64 - name: nps_count dtype: int64 - name: 9-fluorenylmethoxycarbonyl_count dtype: int64 - name: 2-(4-nitrophenylsulfonyl)ethoxycarbonyl_count dtype: int64 - name: (1,1-dioxobenzo[b]thiophene-2-yl)methyloxycarbonyl_count dtype: int64 - name: (1,1-dioxonaptho[1,2-b]thiophene-2-yl)methyloxycarbonyl_count dtype: int64 - name: 1-(4,4-dimethyl-2,6-dioxocyclohex-1-ylidene)-3-methylbutyl_count dtype: int64 - name: 2,7-di-tert-butyl-fmoc_count dtype: int64 - name: 2-fluoro-fmoc_count dtype: int64 - name: 2-monoisooctyl-fmoc_count dtype: int64 - name: 2,7-diisooctyl-fmoc_count dtype: int64 - name: tetrachlorophthaloyl_count dtype: int64 - name: 2-[phenyl(methyl)sulfonio])ethyloxycarbonyltetrafluoroborate_count dtype: int64 - name: ethanesulfonylethoxycarbonyl_count dtype: int64 - name: 2-(4-sulfophenylsulfonyl)ethoxycarbonyl_count dtype: int64 - name: fmoc_count dtype: int64 - name: nsc_count dtype: int64 - name: bsmoc_count dtype: int64 - name: alpha-nsmoc_count dtype: int64 - name: ivdde_count dtype: int64 - name: fmoc*_count dtype: int64 - name: fmoc(fmoc(2f))_count dtype: int64 - name: mio-fmoc_count dtype: int64 - name: dio-fmoc_count dtype: int64 - name: tcp_count dtype: int64 - name: pms_count dtype: int64 - name: esc_count dtype: int64 - name: sps_count dtype: int64 - name: benzyloxycarbonyl_count dtype: int64 - name: allyloxycarbonyl_count dtype: int64 - name: o-nitrobenzenesulfonyl_count dtype: int64 - name: 2,4-dinitrobenzenesulfonyl_count dtype: int64 - name: benzothiazole-2-sulfonyl_count dtype: int64 - name: 2,2,2-trichloroethyloxycarbonyl_count dtype: int64 - name: dithiasuccinoyl_count dtype: int64 - name: p-nitrobenzyloxycarbonyl_count dtype: int64 - name: alpha-azidoacids_count dtype: int64 - name: proparglyoxycarbonyl_count dtype: int64 - name: o-nitrobenzylcarbonyl_count dtype: int64 - name: 4-nitroveratryloxycarbonyl_count dtype: int64 - name: 2-(2-nitrophenyl)propyloxycarbonyl_count dtype: int64 - name: 2-(3,4-methylenedioxy-6-nitrophenyl)propyloxycarbonyl_count dtype: int64 - name: 9-(4-bromophenyl)-9-fluorenyl_count dtype: int64 - name: azidomethoxycarbonyl_count dtype: int64 - name: hexafluoroacetone_count dtype: int64 - name: Z_count dtype: int64 - name: alloc_count dtype: int64 - name: o-nbs_count dtype: int64 - name: d-nbs_count dtype: int64 - name: bts_count dtype: int64 - name: troc_count dtype: int64 - name: dts_count dtype: int64 - name: pnz_count dtype: int64 - name: poc_count dtype: int64 - name: onz_count dtype: int64 - name: nvoc_count dtype: int64 - name: nppoc_count dtype: int64 - name: mnppoc_count dtype: int64 - name: brphf_count dtype: int64 - name: azoc_count dtype: int64 - name: hfa_count dtype: int64 - name: 2-chlorobenzyloxycarbonyl_count dtype: int64 - name: 4-methyltrityl_count dtype: int64 - name: cl-z_count dtype: int64 - name: mtt_count dtype: int64 - name: 1-(4,4-dimethyl-2,6-dioxocylohex-1-ylidene)-3-methylbutyl_count dtype: int64 - name: trifluoroacetyl_count dtype: int64 - name: 2-(methylsulfonyl)ethoxycarbonyl_count dtype: int64 - name: tfa_count dtype: int64 - name: msc_count dtype: int64 - name: phenyldisulphanylethyloxycarbonyl_count dtype: int64 - name: 2-pyridyldisulphanylethyloxycarbonyl_count dtype: int64 - name: phdec_count dtype: int64 - name: pydec_count dtype: int64 - name: tert-butyl_count dtype: int64 - name: 2-chlorotrityl_count dtype: int64 - name: 2-4-dimethyoxybenzyl_count dtype: int64 - name: 2-phenylisopropyl_count dtype: int64 - name: 5-phenyl-3,4-ethylenedioxythenyl_count dtype: int64 - name: bu_count dtype: int64 - name: 2-cl-trt_count dtype: int64 - name: dmb_count dtype: int64 - name: 2-ph-pr_count dtype: int64 - name: phenyl-edotn_count dtype: int64 - name: 9-fluorenylmethyl_count dtype: int64 - name: 4-(N-[1-(4,4-dimethyl-2,6-dioxocylocheylidene)-3-methylbutyl]-amino)benzyl_count dtype: int64 - name: methyl_count dtype: int64 - name: ethyl_count dtype: int64 - name: carbamoylmethyl_count dtype: int64 - name: fm_count dtype: int64 - name: dmab_count dtype: int64 - name: me_count dtype: int64 - name: et_count dtype: int64 - name: cam_count dtype: int64 - name: allyl_count dtype: int64 - name: benzyl_count dtype: int64 - name: phenacyl_count dtype: int64 - name: p-nitrobenzyl_count dtype: int64 - name: 2-trimethylsilyethyl_count dtype: int64 - name: (2-phenyl-2-trimethylsilyl)ethyl_count dtype: int64 - name: 2-(trimethylsilyl)isopropyl_count dtype: int64 - name: 2,2,2-trichloroethyl_count dtype: int64 - name: p-hydroxyphenacyl_count dtype: int64 - name: 4,5-dimethyoxy-2-nitrobenzyl_count dtype: int64 - name: 1,1-dimethylallyl_count dtype: int64 - name: pentaaminecobalt_III_count dtype: int64 - name: al_count dtype: int64 - name: bn_count dtype: int64 - name: pac_count dtype: int64 - name: pnb_count dtype: int64 - name: tmse_count dtype: int64 - name: ptmse_count dtype: int64 - name: tmsi_count dtype: int64 - name: tce_count dtype: int64 - name: php_count dtype: int64 - name: dmnb_count dtype: int64 - name: dma_count dtype: int64 - name: cyclohexyl_count dtype: int64 - name: b-menthyl_count dtype: int64 - name: b-3-methylpent-3-yl_count dtype: int64 - name: 4-(3,6,9-trioxadecyl)oxybenzyl_count dtype: int64 - name: chx_count dtype: int64 - name: men_count dtype: int64 - name: mpe_count dtype: int64 - name: tegbz_count dtype: int64 - name: 9-fluoroenylmethyl_count dtype: int64 - name: 4-(N-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methyl-butyl]-amino)benzyl_count dtype: int64 - name: trimethylsilylethyl_count dtype: int64 - name: 4,5-dimethoxy-2-nitrobenzyloxycarbonyl_count dtype: int64 - name: pseudoprolines_count dtype: int64 - name: 2-hydroxy-4-methoxybenzyl_count dtype: int64 - name: 2,4-dimethoxybenzyl_count dtype: int64 - name: 2,4,6-trimethoxybenzyl_count dtype: int64 - name: 1-methyl-3-indolylmethyl_count dtype: int64 - name: 3,4-ethylene-dioxy-2-thenyl_count dtype: int64 - name: hmb_count dtype: int64 - name: tmob_count dtype: int64 - name: mim_count dtype: int64 - name: edot_count dtype: int64 - name: 4-methoxy-2-nitro-benzyl_count dtype: int64 - name: (6-hydroxy-3-oxido-1,3-benz[d]oxathiol-5-yl)methyl_count dtype: int64 - name: 2-hydroxy-4-methoxy-5-(methylsulfinyl)benzyl_count dtype: int64 - name: n-boc-n-methyl[2-(methylamino)ethyl]carbamoyl-hmb_count dtype: int64 - name: 9-xanthenyl_count dtype: int64 - name: cyclopropyldimethylcarbinyl_count dtype: int64 - name: 4,4-dimethoxybenzhydryl_count dtype: int64 - name: xan_count dtype: int64 - name: cpd_count dtype: int64 - name: mbh_count dtype: int64 - name: p-toluenesulfonyl_count dtype: int64 - name: 2,2,5,7,8-pentamethylchroman-6-sulfonyl_count dtype: int64 - name: 2,2,4,6,7-pentamethyl-2,3-dihydrobenzofuran-5-sulfonyl_count dtype: int64 - name: mesityl-2-sulfonyl_count dtype: int64 - name: 4-methoxy-2,3,6-trimethylphenylsulfonyl_count dtype: int64 - name: 1,2-dimethylindole-3-sulfonyl_count dtype: int64 - name: w,w-bis-tert-butyloxycarbonyl_count dtype: int64 - name: 5-dibenzosuberenyl_count dtype: int64 - name: 5-dibenzosuberyl_count dtype: int64 - name: 2-methoxy-5-dibenzosuberyl_count dtype: int64 - name: nitro_count dtype: int64 - name: tos_count dtype: int64 - name: pmc_count dtype: int64 - name: pbf_count dtype: int64 - name: mts_count dtype: int64 - name: mtr_count dtype: int64 - name: mis_count dtype: int64 - name: bis-boc_count dtype: int64 - name: suben_count dtype: int64 - name: sub_count dtype: int64 - name: mesub_count dtype: int64 - name: no2_count dtype: int64 - name: w,w-bis-benzyloxycarbonyl_count dtype: int64 - name: w,w-bis-allyloxycarbonyl_count dtype: int64 - name: z-small_count dtype: int64 - name: p-methylbenzyl_count dtype: int64 - name: p-methoxybenzyl_count dtype: int64 - name: monomethoxytrityl_count dtype: int64 - name: trimethoxybenzyl_count dtype: int64 - name: 2,2,4,6,7-pentamethyl-5-dihydrobenzofuranylmethyl_count dtype: int64 - name: 1-adamantyl_count dtype: int64 - name: meb_count dtype: int64 - name: mob_count dtype: int64 - name: mmt_count dtype: int64 - name: pmbf_count dtype: int64 - name: 1-ada_count dtype: int64 - name: 2-(2,4-dinitrophenyl)ethyl_count dtype: int64 - name: 9-fluororenylmethoxycarbonyl_count dtype: int64 - name: dnpe_count dtype: int64 - name: acetamidomethyl_count dtype: int64 - name: phenylacetamidomethyl_count dtype: int64 - name: 5-tert-butylmercapto_count dtype: int64 - name: 3-nitro-2-pyridinesulfenyl_count dtype: int64 - name: 2-pyridinesulfenyl_count dtype: int64 - name: N-allyloxycarbonyl-N-[2,3,5,6-tetrafluoro-4-(phenylthio)phenyl]]aminomethyl_count dtype: int64 - name: o-nitrobenzyl_count dtype: int64 - name: 4-picolyl_count dtype: int64 - name: ninhydrin_count dtype: int64 - name: acm_count dtype: int64 - name: phacm_count dtype: int64 - name: sbu_count dtype: int64 - name: npys_count dtype: int64 - name: s-pyr_count dtype: int64 - name: fsam_count dtype: int64 - name: onb_count dtype: int64 - name: nin_count dtype: int64 - name: n-tosyl_count dtype: int64 - name: n-trityl_count dtype: int64 - name: n-monomethoxytrityl_count dtype: int64 - name: n-methyltrityl_count dtype: int64 - name: n-tert-butyloxycarbonyl_count dtype: int64 - name: n-2,4-dimethylpent-3-yloxycarbonyl_count dtype: int64 - name: n-benzyloxymethyl_count dtype: int64 - name: n-tert-butoxymethyl_count dtype: int64 - name: ntos_count dtype: int64 - name: ntrt_count dtype: int64 - name: nmtt_count dtype: int64 - name: nmmt_count dtype: int64 - name: nboc_count dtype: int64 - name: ndoc_count dtype: int64 - name: nbom_count dtype: int64 - name: nbum_count dtype: int64 - name: N-9-fluorenylmethoxycarbonyl_count dtype: int64 - name: N-2,6-dimethoxybenzoyl_count dtype: int64 - name: dmbz_count dtype: int64 - name: N-2,4-dinitrophenyl_count dtype: int64 - name: dnp_count dtype: int64 - name: cyclohexyl;_count dtype: int64 - name: tert-butyldimethylsilyl_count dtype: int64 - name: tbdms_count dtype: int64 - name: tert-butyldiphenylsilyl_count dtype: int64 - name: propargyloxycarbonyl_count dtype: int64 - name: tbdps_count dtype: int64 - name: 2,6-dichlorobenzyl_count dtype: int64 - name: 2-bromobenzyl_count dtype: int64 - name: 2-bromobenzyloxycarbonyl_count dtype: int64 - name: 3-pentyl_count dtype: int64 - name: dcb_count dtype: int64 - name: brbn_count dtype: int64 - name: brz_count dtype: int64 - name: pen_count dtype: int64 - name: tegb_count dtype: int64 - name: boc-n-methyl-n-[2-(methylamino)ethyl]carbamoyl_count dtype: int64 - name: boc-nmec_count dtype: int64 - name: formyl_count dtype: int64 - name: cyclohexyloxycarbonyl_count dtype: int64 - name: for_count dtype: int64 - name: hoc_count dtype: int64 - name: cyclopropane_count dtype: int64 - name: spiropentane_count dtype: int64 - name: cyclobutane_count dtype: int64 - name: cyclopentane_count dtype: int64 - name: furan_count dtype: int64 - name: thiophene_count dtype: int64 - name: pyrrole_count dtype: int64 - name: 2H-pyrrole_count dtype: int64 - name: 3H-pyrrole_count dtype: int64 - name: pyrazole_count dtype: int64 - name: 2H-imidazole_count dtype: int64 - name: 1,2,3-triazole_count dtype: int64 - name: 1,2,4-triazole_count dtype: int64 - name: 1,2-dithiole_count dtype: int64 - name: 1,3-dithiole_count dtype: int64 - name: 3H-1,2-oxathiole_count dtype: int64 - name: isoxazole_count dtype: int64 - name: oxazole_count dtype: int64 - name: thiazole_count dtype: int64 - name: isothiazole_count dtype: int64 - name: 1,2,3-oxadiazole_count dtype: int64 - name: 1,2,4-oxadiazole_count dtype: int64 - name: 1,2,5-oxadiazole_count dtype: int64 - name: 1,3,4-oxadiazole_count dtype: int64 - name: 1,2,3,4-oxatriazole_count dtype: int64 - name: 1,2,3,5-oxatriazole_count dtype: int64 - name: 3H-1,2,3-dioxazole_count dtype: int64 - name: 1,2,4-dioxazole_count dtype: int64 - name: 1,3,2-dioxazole_count dtype: int64 - name: 1,3,4-dioxazole_count dtype: int64 - name: 5H-1,2,5-oxathiazole_count dtype: int64 - name: 1,3-oxathiole_count dtype: int64 - name: benzene_count dtype: int64 - name: cyclohexane_count dtype: int64 - name: 2H-pyran_count dtype: int64 - name: 4H-pyran_count dtype: int64 - name: 2H-pyran-2-one_count dtype: int64 - name: 4H-pyran-4-one_count dtype: int64 - name: 1,2-dioxin_count dtype: int64 - name: 1,3-dioxin_count dtype: int64 - name: pyridine_count dtype: int64 - name: pyridazine_count dtype: int64 - name: pyrimidine_count dtype: int64 - name: pyrazine_count dtype: int64 - name: piperazine_count dtype: int64 - name: 1,3,5-triazine_count dtype: int64 - name: 1,2,4-triazine_count dtype: int64 - name: 1,2,3-triazine_count dtype: int64 - name: 4H-1,2-Oxazine_count dtype: int64 - name: 2H-1,3-Oxazine_count dtype: int64 - name: 6H-1,3-Oxazine_count dtype: int64 - name: 6H-1,2-Oxazine_count dtype: int64 - name: 1,4-Oxazine_count dtype: int64 - name: 2H-1,2-Oxazine_count dtype: int64 - name: 4H-1,4-Oxazine_count dtype: int64 - name: 1,2,5-Oxathiazine_count dtype: int64 - name: 1,2,6-Oxathiazine_count dtype: int64 - name: 1,2,4-Oxadiazine_count dtype: int64 - name: 1,3,5-Oxadiazine_count dtype: int64 - name: morpholine_count dtype: int64 - name: azepine_count dtype: int64 - name: oxepin_count dtype: int64 - name: thiepin_count dtype: int64 - name: 4H-1,2-diazepine_count dtype: int64 - name: indene_count dtype: int64 - name: 2H-indene_count dtype: int64 - name: benzofuran_count dtype: int64 - name: isobenzofuran_count dtype: int64 - name: benzo[b]thiophene_count dtype: int64 - name: benzo[c]thiophene_count dtype: int64 - name: indole_count dtype: int64 - name: 3H-indole_count dtype: int64 - name: 1H-indole_count dtype: int64 - name: cyclopenta[b]pyridine_count dtype: int64 - name: pyrano[3,4-b]-pyrrole_count dtype: int64 - name: indazole_count dtype: int64 - name: benzisoxazole_count dtype: int64 - name: benzoxazole_count dtype: int64 - name: 2,1-benzisoxazole_count dtype: int64 - name: naphthalene_count dtype: int64 - name: 1,2,3,4-tetrahydronaphthalene_count dtype: int64 - name: octahydronaphthalene_count dtype: int64 - name: 2H-1-benzopyran_count dtype: int64 - name: 2H-1-benzopyran-2-one_count dtype: int64 - name: 4H-1-benzopyran-4-one_count dtype: int64 - name: 1H-2-benzopyran-1-one_count dtype: int64 - name: 3H-2-benzopyran-1-one_count dtype: int64 - name: quinoline_count dtype: int64 - name: isoquinoline_count dtype: int64 - name: cinnoline_count dtype: int64 - name: quinazoline_count dtype: int64 - name: 1,8-napthyhridine_count dtype: int64 - name: 1,7-napththyridine_count dtype: int64 - name: 1,5-napththridine_count dtype: int64 - name: 1,6-napthyridine_count dtype: int64 - name: 2H-1,3-benzoxazine_count dtype: int64 - name: 2H-1,4-benzoxazine_count dtype: int64 - name: 1H-2,3-benzoxazine_count dtype: int64 - name: 4H-3,1-benzoxazine_count dtype: int64 - name: 2H-1,2-benzoxazine_count dtype: int64 - name: 4H-1,3-benzoxazine_count dtype: int64 - name: anthracene_count dtype: int64 - name: phenanthrene_count dtype: int64 - name: phenalene_count dtype: int64 - name: fluorene_count dtype: int64 - name: carbazole_count dtype: int64 - name: xanthene_count dtype: int64 - name: acridine_count dtype: int64 - name: norpinane_count dtype: int64 - name: 7H-purine_count dtype: int64 - name: steroid_ring_system_count dtype: int64 - name: imidazole_count dtype: int64 - name: thiazol-2-amine_count dtype: int64 - name: tetrazole_count dtype: int64 - name: cytosine_count dtype: int64 - name: adenine_count dtype: int64 - name: 5-methylindole_count dtype: int64 - name: isocaffeine_count dtype: int64 - name: tetrazolethiol_count dtype: int64 - name: 3-methylisoxazole_count dtype: int64 - name: 1-methylimidazole_count dtype: int64 - name: 2-methylimidazole_count dtype: int64 - name: guanine_count dtype: int64 - name: tosufloxacin_count dtype: int64 - name: acetamido_count dtype: int64 - name: acetoacetyl_count dtype: int64 - name: acetyl_count dtype: int64 - name: acryloyl_count dtype: int64 - name: alanyl_count dtype: int64 - name: beta-alanyl_count dtype: int64 - name: allylidene_count dtype: int64 - name: amidino_count dtype: int64 - name: amino_count dtype: int64 - name: amyl_count dtype: int64 - name: anilino_count dtype: int64 - name: anisidino_count dtype: int64 - name: anthranoyl_count dtype: int64 - name: arsino_count dtype: int64 - name: azelaoyl_count dtype: int64 - name: azido_count dtype: int64 - name: azo_count dtype: int64 - name: azoxy_count dtype: int64 - name: benzal_count dtype: int64 - name: benzamido_count dtype: int64 - name: benzhydrol_count dtype: int64 - name: benzoxy_count dtype: int64 - name: benzoyl_count dtype: int64 - name: benzylidene_count dtype: int64 - name: benzylidyne_count dtype: int64 - name: biphenylyl_count dtype: int64 - name: biphenylene_count dtype: int64 - name: butoxy_count dtype: int64 - name: sec-butoxy_count dtype: int64 - name: tert-butoxy_count dtype: int64 - name: butyl_count dtype: int64 - name: sec-butyl_count dtype: int64 - name: butyryl_count dtype: int64 - name: caproyl_count dtype: int64 - name: capryl_count dtype: int64 - name: capryloyl_count dtype: int64 - name: carbamido_count dtype: int64 - name: carbamoyl_count dtype: int64 - name: carbamyl_count dtype: int64 - name: carbazoyl_count dtype: int64 - name: carbethoxy_count dtype: int64 - name: carbonyl_count dtype: int64 - name: carboxy_count dtype: int64 - name: cetyl_count dtype: int64 - name: chloroformyl_count dtype: int64 - name: cinnamoyl_count dtype: int64 - name: cinnamyl_count dtype: int64 - name: cinnamylidene_count dtype: int64 - name: cresyl_count dtype: int64 - name: crotonoyl_count dtype: int64 - name: crotyl_count dtype: int64 - name: cyanamido_count dtype: int64 - name: cyanato_count dtype: int64 - name: cyano_count dtype: int64 - name: decanedioyl_count dtype: int64 - name: decanoyl_count dtype: int64 - name: diazo_count dtype: int64 - name: diazoamino_count dtype: int64 - name: disilanyl_count dtype: int64 - name: disiloxanyloxy_count dtype: int64 - name: disulfinyl_count dtype: int64 - name: dithio_count dtype: int64 - name: enanthoyl_count dtype: int64 - name: epoxy_count dtype: int64 - name: ethenyl_count dtype: int64 - name: ethynyl_count dtype: int64 - name: ethoxy_count dtype: int64 - name: ethylene_count dtype: int64 - name: ethylidene_count dtype: int64 - name: ethylthio_count dtype: int64 - name: formamido_count dtype: int64 - name: furmaroyl_count dtype: int64 - name: furfuryl_count dtype: int64 - name: furfurylidene_count dtype: int64 - name: glutamoyl_count dtype: int64 - name: glutaryl_count dtype: int64 - name: glycylamino_count dtype: int64 - name: glycoloyl_count dtype: int64 - name: glycyl_count dtype: int64 - name: glyoxyoyl_count dtype: int64 - name: guanidino_count dtype: int64 - name: guanyl_count dtype: int64 - name: heptadecanoyl_count dtype: int64 - name: heptanamido_count dtype: int64 - name: heptanoyl_count dtype: int64 - name: hexadecanoyl_count dtype: int64 - name: hexamethylene_count dtype: int64 - name: hexanedioyl_count dtype: int64 - name: hippuryl_count dtype: int64 - name: hydrazino_count dtype: int64 - name: hydrazo_count dtype: int64 - name: hydrocinnamoyl_count dtype: int64 - name: hydroperoxy_count dtype: int64 - name: hydroxyamino_count dtype: int64 - name: imino_count dtype: int64 - name: iodoso_count dtype: int64 - name: iodyl_count dtype: int64 - name: isoamyl_count dtype: int64 - name: isobutenyl_count dtype: int64 - name: isobutoxy_count dtype: int64 - name: isobutyl_count dtype: int64 - name: isobutylidene_count dtype: int64 - name: isobutyryl_count dtype: int64 - name: isocyanato_count dtype: int64 - name: isocyano_count dtype: int64 - name: isohexyl_count dtype: int64 - name: isoleucyl_count dtype: int64 - name: isonitroso_count dtype: int64 - name: isopentyl_count dtype: int64 - name: isopentylidene_count dtype: int64 - name: isopropenyl_count dtype: int64 - name: isopropoxy_count dtype: int64 - name: isopropyl_count dtype: int64 - name: isopropylidene_count dtype: int64 - name: isothiocynato_count dtype: int64 - name: isovaleryl_count dtype: int64 - name: lactoyl_count dtype: int64 - name: lauroyl_count dtype: int64 - name: lauryl_count dtype: int64 - name: leucyl_count dtype: int64 - name: levulinoyl_count dtype: int64 - name: malonyl_count dtype: int64 - name: mandeloyl_count dtype: int64 - name: mercapto_count dtype: int64 - name: mesityl_count dtype: int64 - name: methacryloyl_count dtype: int64 - name: methallyl_count dtype: int64 - name: methionyl_count dtype: int64 - name: methoxy_count dtype: int64 - name: methylene_count dtype: int64 - name: methylthio_count dtype: int64 - name: myristoyl_count dtype: int64 - name: myristyl_count dtype: int64 - name: naphthyl_count dtype: int64 - name: naphthylene_count dtype: int64 - name: neopentyl_count dtype: int64 - name: nitramino_count dtype: int64 - name: nitrosamino_count dtype: int64 - name: nitroso_count dtype: int64 - name: nonanoyl_count dtype: int64 - name: oleoyl_count dtype: int64 - name: oxalyl_count dtype: int64 - name: oxo_count dtype: int64 - name: palmitoyl_count dtype: int64 - name: pentamethylene_count dtype: int64 - name: pentyl_count dtype: int64 - name: tert-pentyl_count dtype: int64 - name: phenacylidene_count dtype: int64 - name: phenethyl_count dtype: int64 - name: phenoxy_count dtype: int64 - name: phenyl_count dtype: int64 - name: phenylene_count dtype: int64 - name: phosphino_count dtype: int64 - name: phosphinyl_count dtype: int64 - name: phospho_count dtype: int64 - name: phosphono_count dtype: int64 - name: phthaloyl_count dtype: int64 - name: picryl_count dtype: int64 - name: pimeloyl_count dtype: int64 - name: piperidino_count dtype: int64 - name: pivaloyl_count dtype: int64 - name: prenyl_count dtype: int64 - name: propargyl_count dtype: int64 - name: 1-propenyl_count dtype: int64 - name: 2-propenyl_count dtype: int64 - name: propionyl_count dtype: int64 - name: propoxy_count dtype: int64 - name: propyl_count dtype: int64 - name: propylidene_count dtype: int64 - name: pyrryl_count dtype: int64 - name: salicyloyl_count dtype: int64 - name: selenyl_count dtype: int64 - name: seryl_count dtype: int64 - name: siloxy_count dtype: int64 - name: silyl_count dtype: int64 - name: silyene_count dtype: int64 - name: sorboyl_count dtype: int64 - name: stearoyl_count dtype: int64 - name: stearyl_count dtype: int64 - name: styryl_count dtype: int64 - name: suberoyl_count dtype: int64 - name: succinyl_count dtype: int64 - name: sulfamino_count dtype: int64 - name: sulfamoyl_count dtype: int64 - name: sulfanilyl_count dtype: int64 - name: sulfeno_count dtype: int64 - name: sulfhydryl_count dtype: int64 - name: sulfinyl_count dtype: int64 - name: sulfo_count dtype: int64 - name: sulfonyl_count dtype: int64 - name: terephthaloyl_count dtype: int64 - name: tetramethylene_count dtype: int64 - name: thienyl_count dtype: int64 - name: thiocarbonyl_count dtype: int64 - name: thiocarboxy_count dtype: int64 - name: thiocyanato_count dtype: int64 - name: thionyl_count dtype: int64 - name: threonyl_count dtype: int64 - name: toluidino_count dtype: int64 - name: toluoyl_count dtype: int64 - name: tolyl_count dtype: int64 - name: alpha-tolyl_count dtype: int64 - name: tolylene_count dtype: int64 - name: tosyl_count dtype: int64 - name: triazano_count dtype: int64 - name: trimethylene_count dtype: int64 - name: valeryl_count dtype: int64 - name: valyl_count dtype: int64 - name: vinyl_count dtype: int64 - name: vinylidene_count dtype: int64 - name: xylidino_count dtype: int64 - name: xylyl_count dtype: int64 - name: xylylene_count dtype: int64 - name: propiolamide_count dtype: int64 - name: fumarate ester_count dtype: int64 - name: allenamide_count dtype: int64 - name: propiolonitrile_count dtype: int64 - name: propargylamide_count dtype: int64 - name: arylsulfonyl bicyclobutane_count dtype: int64 - name: haloalkane_count dtype: int64 - name: alpha-halomethyl_count dtype: int64 - name: alpha-haloamide_count dtype: int64 - name: alpha-haloester_count dtype: int64 - name: epoxide_count dtype: int64 - name: aziridine_count dtype: int64 - name: nitroalkane_count dtype: int64 - name: acrylamide_count dtype: int64 - name: cyanoenone_count dtype: int64 - name: aldehyde_count dtype: int64 - name: ketone_count dtype: int64 - name: nitrile_count dtype: int64 - name: cyanamide_count dtype: int64 - name: isothicyanate_count dtype: int64 - name: sulfone_count dtype: int64 - name: sulfonyl fluoride_count dtype: int64 - name: sulfonimidoyl fluoride_count dtype: int64 - name: aryl fluorosulfate_count dtype: int64 - name: ester_count dtype: int64 - name: sulfonamide_count dtype: int64 - name: 2-carbonyl arylboronic acid_count dtype: int64 - name: n-methyl isoxazolium_count dtype: int64 - name: oxaziridine_count dtype: int64 - name: carboxyl_count dtype: int64 - name: ether_count dtype: int64 - name: alkanol_count dtype: int64 - name: thiol_count dtype: int64 - name: halogen_count dtype: int64 - name: amine_count dtype: int64 - name: amide_count dtype: int64 - name: num_valence_electrons dtype: int64 - name: rotable_proportion dtype: float64 - name: non_rotable_proportion dtype: float64 - name: num_unspecified_bond dtype: float64 - name: num_single_bonds dtype: float64 - name: num_double_bonds dtype: float64 - name: num_triple_bonds dtype: float64 - name: num_quadruple_bonds dtype: float64 - name: num_quintuple_bonds dtype: float64 - name: num_hextuple_bonds dtype: float64 - name: num_oneandahalf_bonds dtype: float64 - name: num_twoandahalf_bonds dtype: float64 - name: num_threeandahalf_bonds dtype: float64 - name: num_fourandahalf_bonds dtype: float64 - name: num_fiveandahalf_bonds dtype: float64 - name: num_aromatic_bonds dtype: float64 - name: num_ionic_bonds dtype: float64 - name: num_hydrogen_bonds dtype: float64 - name: num_threecenter_bonds dtype: float64 - name: num_dativeone_bonds dtype: float64 - name: num_dative_bonds dtype: float64 - name: num_other_bonds dtype: float64 - name: num_zero_bonds dtype: float64 - name: num_bonds dtype: int64 - name: molecular_formula dtype: string - name: monoisotopic_molecular_mass dtype: float64 - name: carbon_mass dtype: float64 - name: hydrogen_mass dtype: float64 - name: nitrogen_mass dtype: float64 - name: oxygen_mass dtype: float64 - name: num_carbon_atoms dtype: int64 - name: num_hydrogen_atoms dtype: int64 - name: num_nitrogen_atoms dtype: int64 - name: num_oxygen_atoms dtype: int64 - name: num_hydrogen_bond_acceptors dtype: int64 - name: num_hydrogen_bond_donors dtype: int64 - name: num_lipinski_violations dtype: int64 - name: inertial_shape_factor dtype: float64 - name: eccentricity dtype: float64 - name: asphericity dtype: float64 - name: npr1_value dtype: float64 - name: npr2_value dtype: float64 - name: pmi1_value dtype: float64 - name: pmi2_value dtype: float64 - name: pmi3_value dtype: float64 - name: num_chiral_centers dtype: int64 - name: representation dtype: string splits: - name: train num_bytes: 2773167 num_examples: 499 download_size: 518183 dataset_size: 2773167 - config_name: rdkit_feat_6 features: - name: tert-butyloxycarbonyl_count dtype: int64 - name: representation_type dtype: string - name: trityl_count dtype: int64 - name: 3,5-dimethoxyphenylisoproxycarbonyl_count dtype: int64 - name: 2-(4-biphenyl)isopropoxycarbonyl_count dtype: int64 - name: 2-nitrophenylsulfenyl_count dtype: int64 - name: boc_count dtype: int64 - name: trt_count dtype: int64 - name: ddz_count dtype: int64 - name: bpoc_count dtype: int64 - name: nps_count dtype: int64 - name: 9-fluorenylmethoxycarbonyl_count dtype: int64 - name: 2-(4-nitrophenylsulfonyl)ethoxycarbonyl_count dtype: int64 - name: (1,1-dioxobenzo[b]thiophene-2-yl)methyloxycarbonyl_count dtype: int64 - name: (1,1-dioxonaptho[1,2-b]thiophene-2-yl)methyloxycarbonyl_count dtype: int64 - name: 1-(4,4-dimethyl-2,6-dioxocyclohex-1-ylidene)-3-methylbutyl_count dtype: int64 - name: 2,7-di-tert-butyl-fmoc_count dtype: int64 - name: 2-fluoro-fmoc_count dtype: int64 - name: 2-monoisooctyl-fmoc_count dtype: int64 - name: 2,7-diisooctyl-fmoc_count dtype: int64 - name: tetrachlorophthaloyl_count dtype: int64 - name: 2-[phenyl(methyl)sulfonio])ethyloxycarbonyltetrafluoroborate_count dtype: int64 - name: ethanesulfonylethoxycarbonyl_count dtype: int64 - name: 2-(4-sulfophenylsulfonyl)ethoxycarbonyl_count dtype: int64 - name: fmoc_count dtype: int64 - name: nsc_count dtype: int64 - name: bsmoc_count dtype: int64 - name: alpha-nsmoc_count dtype: int64 - name: ivdde_count dtype: int64 - name: fmoc*_count dtype: int64 - name: fmoc(fmoc(2f))_count dtype: int64 - name: mio-fmoc_count dtype: int64 - name: dio-fmoc_count dtype: int64 - name: tcp_count dtype: int64 - name: pms_count dtype: int64 - name: esc_count dtype: int64 - name: sps_count dtype: int64 - name: benzyloxycarbonyl_count dtype: int64 - name: allyloxycarbonyl_count dtype: int64 - name: o-nitrobenzenesulfonyl_count dtype: int64 - name: 2,4-dinitrobenzenesulfonyl_count dtype: int64 - name: benzothiazole-2-sulfonyl_count dtype: int64 - name: 2,2,2-trichloroethyloxycarbonyl_count dtype: int64 - name: dithiasuccinoyl_count dtype: int64 - name: p-nitrobenzyloxycarbonyl_count dtype: int64 - name: alpha-azidoacids_count dtype: int64 - name: proparglyoxycarbonyl_count dtype: int64 - name: o-nitrobenzylcarbonyl_count dtype: int64 - name: 4-nitroveratryloxycarbonyl_count dtype: int64 - name: 2-(2-nitrophenyl)propyloxycarbonyl_count dtype: int64 - name: 2-(3,4-methylenedioxy-6-nitrophenyl)propyloxycarbonyl_count dtype: int64 - name: 9-(4-bromophenyl)-9-fluorenyl_count dtype: int64 - name: azidomethoxycarbonyl_count dtype: int64 - name: hexafluoroacetone_count dtype: int64 - name: Z_count dtype: int64 - name: alloc_count dtype: int64 - name: o-nbs_count dtype: int64 - name: d-nbs_count dtype: int64 - name: bts_count dtype: int64 - name: troc_count dtype: int64 - name: dts_count dtype: int64 - name: pnz_count dtype: int64 - name: poc_count dtype: int64 - name: onz_count dtype: int64 - name: nvoc_count dtype: int64 - name: nppoc_count dtype: int64 - name: mnppoc_count dtype: int64 - name: brphf_count dtype: int64 - name: azoc_count dtype: int64 - name: hfa_count dtype: int64 - name: 2-chlorobenzyloxycarbonyl_count dtype: int64 - name: 4-methyltrityl_count dtype: int64 - name: cl-z_count dtype: int64 - name: mtt_count dtype: int64 - name: 1-(4,4-dimethyl-2,6-dioxocylohex-1-ylidene)-3-methylbutyl_count dtype: int64 - name: trifluoroacetyl_count dtype: int64 - name: 2-(methylsulfonyl)ethoxycarbonyl_count dtype: int64 - name: tfa_count dtype: int64 - name: msc_count dtype: int64 - name: phenyldisulphanylethyloxycarbonyl_count dtype: int64 - name: 2-pyridyldisulphanylethyloxycarbonyl_count dtype: int64 - name: phdec_count dtype: int64 - name: pydec_count dtype: int64 - name: tert-butyl_count dtype: int64 - name: 2-chlorotrityl_count dtype: int64 - name: 2-4-dimethyoxybenzyl_count dtype: int64 - name: 2-phenylisopropyl_count dtype: int64 - name: 5-phenyl-3,4-ethylenedioxythenyl_count dtype: int64 - name: bu_count dtype: int64 - name: 2-cl-trt_count dtype: int64 - name: dmb_count dtype: int64 - name: 2-ph-pr_count dtype: int64 - name: phenyl-edotn_count dtype: int64 - name: 9-fluorenylmethyl_count dtype: int64 - name: 4-(N-[1-(4,4-dimethyl-2,6-dioxocylocheylidene)-3-methylbutyl]-amino)benzyl_count dtype: int64 - name: methyl_count dtype: int64 - name: ethyl_count dtype: int64 - name: carbamoylmethyl_count dtype: int64 - name: fm_count dtype: int64 - name: dmab_count dtype: int64 - name: me_count dtype: int64 - name: et_count dtype: int64 - name: cam_count dtype: int64 - name: allyl_count dtype: int64 - name: benzyl_count dtype: int64 - name: phenacyl_count dtype: int64 - name: p-nitrobenzyl_count dtype: int64 - name: 2-trimethylsilyethyl_count dtype: int64 - name: (2-phenyl-2-trimethylsilyl)ethyl_count dtype: int64 - name: 2-(trimethylsilyl)isopropyl_count dtype: int64 - name: 2,2,2-trichloroethyl_count dtype: int64 - name: p-hydroxyphenacyl_count dtype: int64 - name: 4,5-dimethyoxy-2-nitrobenzyl_count dtype: int64 - name: 1,1-dimethylallyl_count dtype: int64 - name: pentaaminecobalt_III_count dtype: int64 - name: al_count dtype: int64 - name: bn_count dtype: int64 - name: pac_count dtype: int64 - name: pnb_count dtype: int64 - name: tmse_count dtype: int64 - name: ptmse_count dtype: int64 - name: tmsi_count dtype: int64 - name: tce_count dtype: int64 - name: php_count dtype: int64 - name: dmnb_count dtype: int64 - name: dma_count dtype: int64 - name: cyclohexyl_count dtype: int64 - name: b-menthyl_count dtype: int64 - name: b-3-methylpent-3-yl_count dtype: int64 - name: 4-(3,6,9-trioxadecyl)oxybenzyl_count dtype: int64 - name: chx_count dtype: int64 - name: men_count dtype: int64 - name: mpe_count dtype: int64 - name: tegbz_count dtype: int64 - name: 9-fluoroenylmethyl_count dtype: int64 - name: 4-(N-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methyl-butyl]-amino)benzyl_count dtype: int64 - name: trimethylsilylethyl_count dtype: int64 - name: 4,5-dimethoxy-2-nitrobenzyloxycarbonyl_count dtype: int64 - name: pseudoprolines_count dtype: int64 - name: 2-hydroxy-4-methoxybenzyl_count dtype: int64 - name: 2,4-dimethoxybenzyl_count dtype: int64 - name: 2,4,6-trimethoxybenzyl_count dtype: int64 - name: 1-methyl-3-indolylmethyl_count dtype: int64 - name: 3,4-ethylene-dioxy-2-thenyl_count dtype: int64 - name: hmb_count dtype: int64 - name: tmob_count dtype: int64 - name: mim_count dtype: int64 - name: edot_count dtype: int64 - name: 4-methoxy-2-nitro-benzyl_count dtype: int64 - name: (6-hydroxy-3-oxido-1,3-benz[d]oxathiol-5-yl)methyl_count dtype: int64 - name: 2-hydroxy-4-methoxy-5-(methylsulfinyl)benzyl_count dtype: int64 - name: n-boc-n-methyl[2-(methylamino)ethyl]carbamoyl-hmb_count dtype: int64 - name: 9-xanthenyl_count dtype: int64 - name: cyclopropyldimethylcarbinyl_count dtype: int64 - name: 4,4-dimethoxybenzhydryl_count dtype: int64 - name: xan_count dtype: int64 - name: cpd_count dtype: int64 - name: mbh_count dtype: int64 - name: p-toluenesulfonyl_count dtype: int64 - name: 2,2,5,7,8-pentamethylchroman-6-sulfonyl_count dtype: int64 - name: 2,2,4,6,7-pentamethyl-2,3-dihydrobenzofuran-5-sulfonyl_count dtype: int64 - name: mesityl-2-sulfonyl_count dtype: int64 - name: 4-methoxy-2,3,6-trimethylphenylsulfonyl_count dtype: int64 - name: 1,2-dimethylindole-3-sulfonyl_count dtype: int64 - name: w,w-bis-tert-butyloxycarbonyl_count dtype: int64 - name: 5-dibenzosuberenyl_count dtype: int64 - name: 5-dibenzosuberyl_count dtype: int64 - name: 2-methoxy-5-dibenzosuberyl_count dtype: int64 - name: nitro_count dtype: int64 - name: tos_count dtype: int64 - name: pmc_count dtype: int64 - name: pbf_count dtype: int64 - name: mts_count dtype: int64 - name: mtr_count dtype: int64 - name: mis_count dtype: int64 - name: bis-boc_count dtype: int64 - name: suben_count dtype: int64 - name: sub_count dtype: int64 - name: mesub_count dtype: int64 - name: no2_count dtype: int64 - name: w,w-bis-benzyloxycarbonyl_count dtype: int64 - name: w,w-bis-allyloxycarbonyl_count dtype: int64 - name: z-small_count dtype: int64 - name: p-methylbenzyl_count dtype: int64 - name: p-methoxybenzyl_count dtype: int64 - name: monomethoxytrityl_count dtype: int64 - name: trimethoxybenzyl_count dtype: int64 - name: 2,2,4,6,7-pentamethyl-5-dihydrobenzofuranylmethyl_count dtype: int64 - name: 1-adamantyl_count dtype: int64 - name: meb_count dtype: int64 - name: mob_count dtype: int64 - name: mmt_count dtype: int64 - name: pmbf_count dtype: int64 - name: 1-ada_count dtype: int64 - name: 2-(2,4-dinitrophenyl)ethyl_count dtype: int64 - name: 9-fluororenylmethoxycarbonyl_count dtype: int64 - name: dnpe_count dtype: int64 - name: acetamidomethyl_count dtype: int64 - name: phenylacetamidomethyl_count dtype: int64 - name: 5-tert-butylmercapto_count dtype: int64 - name: 3-nitro-2-pyridinesulfenyl_count dtype: int64 - name: 2-pyridinesulfenyl_count dtype: int64 - name: N-allyloxycarbonyl-N-[2,3,5,6-tetrafluoro-4-(phenylthio)phenyl]]aminomethyl_count dtype: int64 - name: o-nitrobenzyl_count dtype: int64 - name: 4-picolyl_count dtype: int64 - name: ninhydrin_count dtype: int64 - name: acm_count dtype: int64 - name: phacm_count dtype: int64 - name: sbu_count dtype: int64 - name: npys_count dtype: int64 - name: s-pyr_count dtype: int64 - name: fsam_count dtype: int64 - name: onb_count dtype: int64 - name: nin_count dtype: int64 - name: n-tosyl_count dtype: int64 - name: n-trityl_count dtype: int64 - name: n-monomethoxytrityl_count dtype: int64 - name: n-methyltrityl_count dtype: int64 - name: n-tert-butyloxycarbonyl_count dtype: int64 - name: n-2,4-dimethylpent-3-yloxycarbonyl_count dtype: int64 - name: n-benzyloxymethyl_count dtype: int64 - name: n-tert-butoxymethyl_count dtype: int64 - name: ntos_count dtype: int64 - name: ntrt_count dtype: int64 - name: nmtt_count dtype: int64 - name: nmmt_count dtype: int64 - name: nboc_count dtype: int64 - name: ndoc_count dtype: int64 - name: nbom_count dtype: int64 - name: nbum_count dtype: int64 - name: N-9-fluorenylmethoxycarbonyl_count dtype: int64 - name: N-2,6-dimethoxybenzoyl_count dtype: int64 - name: dmbz_count dtype: int64 - name: N-2,4-dinitrophenyl_count dtype: int64 - name: dnp_count dtype: int64 - name: cyclohexyl;_count dtype: int64 - name: tert-butyldimethylsilyl_count dtype: int64 - name: tbdms_count dtype: int64 - name: tert-butyldiphenylsilyl_count dtype: int64 - name: propargyloxycarbonyl_count dtype: int64 - name: tbdps_count dtype: int64 - name: 2,6-dichlorobenzyl_count dtype: int64 - name: 2-bromobenzyl_count dtype: int64 - name: 2-bromobenzyloxycarbonyl_count dtype: int64 - name: 3-pentyl_count dtype: int64 - name: dcb_count dtype: int64 - name: brbn_count dtype: int64 - name: brz_count dtype: int64 - name: pen_count dtype: int64 - name: tegb_count dtype: int64 - name: boc-n-methyl-n-[2-(methylamino)ethyl]carbamoyl_count dtype: int64 - name: boc-nmec_count dtype: int64 - name: formyl_count dtype: int64 - name: cyclohexyloxycarbonyl_count dtype: int64 - name: for_count dtype: int64 - name: hoc_count dtype: int64 - name: cyclopropane_count dtype: int64 - name: spiropentane_count dtype: int64 - name: cyclobutane_count dtype: int64 - name: cyclopentane_count dtype: int64 - name: furan_count dtype: int64 - name: thiophene_count dtype: int64 - name: pyrrole_count dtype: int64 - name: 2H-pyrrole_count dtype: int64 - name: 3H-pyrrole_count dtype: int64 - name: pyrazole_count dtype: int64 - name: 2H-imidazole_count dtype: int64 - name: 1,2,3-triazole_count dtype: int64 - name: 1,2,4-triazole_count dtype: int64 - name: 1,2-dithiole_count dtype: int64 - name: 1,3-dithiole_count dtype: int64 - name: 3H-1,2-oxathiole_count dtype: int64 - name: isoxazole_count dtype: int64 - name: oxazole_count dtype: int64 - name: thiazole_count dtype: int64 - name: isothiazole_count dtype: int64 - name: 1,2,3-oxadiazole_count dtype: int64 - name: 1,2,4-oxadiazole_count dtype: int64 - name: 1,2,5-oxadiazole_count dtype: int64 - name: 1,3,4-oxadiazole_count dtype: int64 - name: 1,2,3,4-oxatriazole_count dtype: int64 - name: 1,2,3,5-oxatriazole_count dtype: int64 - name: 3H-1,2,3-dioxazole_count dtype: int64 - name: 1,2,4-dioxazole_count dtype: int64 - name: 1,3,2-dioxazole_count dtype: int64 - name: 1,3,4-dioxazole_count dtype: int64 - name: 5H-1,2,5-oxathiazole_count dtype: int64 - name: 1,3-oxathiole_count dtype: int64 - name: benzene_count dtype: int64 - name: cyclohexane_count dtype: int64 - name: 2H-pyran_count dtype: int64 - name: 4H-pyran_count dtype: int64 - name: 2H-pyran-2-one_count dtype: int64 - name: 4H-pyran-4-one_count dtype: int64 - name: 1,2-dioxin_count dtype: int64 - name: 1,3-dioxin_count dtype: int64 - name: pyridine_count dtype: int64 - name: pyridazine_count dtype: int64 - name: pyrimidine_count dtype: int64 - name: pyrazine_count dtype: int64 - name: piperazine_count dtype: int64 - name: 1,3,5-triazine_count dtype: int64 - name: 1,2,4-triazine_count dtype: int64 - name: 1,2,3-triazine_count dtype: int64 - name: 4H-1,2-Oxazine_count dtype: int64 - name: 2H-1,3-Oxazine_count dtype: int64 - name: 6H-1,3-Oxazine_count dtype: int64 - name: 6H-1,2-Oxazine_count dtype: int64 - name: 1,4-Oxazine_count dtype: int64 - name: 2H-1,2-Oxazine_count dtype: int64 - name: 4H-1,4-Oxazine_count dtype: int64 - name: 1,2,5-Oxathiazine_count dtype: int64 - name: 1,2,6-Oxathiazine_count dtype: int64 - name: 1,2,4-Oxadiazine_count dtype: int64 - name: 1,3,5-Oxadiazine_count dtype: int64 - name: morpholine_count dtype: int64 - name: azepine_count dtype: int64 - name: oxepin_count dtype: int64 - name: thiepin_count dtype: int64 - name: 4H-1,2-diazepine_count dtype: int64 - name: indene_count dtype: int64 - name: 2H-indene_count dtype: int64 - name: benzofuran_count dtype: int64 - name: isobenzofuran_count dtype: int64 - name: benzo[b]thiophene_count dtype: int64 - name: benzo[c]thiophene_count dtype: int64 - name: indole_count dtype: int64 - name: 3H-indole_count dtype: int64 - name: 1H-indole_count dtype: int64 - name: cyclopenta[b]pyridine_count dtype: int64 - name: pyrano[3,4-b]-pyrrole_count dtype: int64 - name: indazole_count dtype: int64 - name: benzisoxazole_count dtype: int64 - name: benzoxazole_count dtype: int64 - name: 2,1-benzisoxazole_count dtype: int64 - name: naphthalene_count dtype: int64 - name: 1,2,3,4-tetrahydronaphthalene_count dtype: int64 - name: octahydronaphthalene_count dtype: int64 - name: 2H-1-benzopyran_count dtype: int64 - name: 2H-1-benzopyran-2-one_count dtype: int64 - name: 4H-1-benzopyran-4-one_count dtype: int64 - name: 1H-2-benzopyran-1-one_count dtype: int64 - name: 3H-2-benzopyran-1-one_count dtype: int64 - name: quinoline_count dtype: int64 - name: isoquinoline_count dtype: int64 - name: cinnoline_count dtype: int64 - name: quinazoline_count dtype: int64 - name: 1,8-napthyhridine_count dtype: int64 - name: 1,7-napththyridine_count dtype: int64 - name: 1,5-napththridine_count dtype: int64 - name: 1,6-napthyridine_count dtype: int64 - name: 2H-1,3-benzoxazine_count dtype: int64 - name: 2H-1,4-benzoxazine_count dtype: int64 - name: 1H-2,3-benzoxazine_count dtype: int64 - name: 4H-3,1-benzoxazine_count dtype: int64 - name: 2H-1,2-benzoxazine_count dtype: int64 - name: 4H-1,3-benzoxazine_count dtype: int64 - name: anthracene_count dtype: int64 - name: phenanthrene_count dtype: int64 - name: phenalene_count dtype: int64 - name: fluorene_count dtype: int64 - name: carbazole_count dtype: int64 - name: xanthene_count dtype: int64 - name: acridine_count dtype: int64 - name: norpinane_count dtype: int64 - name: 7H-purine_count dtype: int64 - name: steroid_ring_system_count dtype: int64 - name: imidazole_count dtype: int64 - name: thiazol-2-amine_count dtype: int64 - name: tetrazole_count dtype: int64 - name: cytosine_count dtype: int64 - name: adenine_count dtype: int64 - name: 5-methylindole_count dtype: int64 - name: isocaffeine_count dtype: int64 - name: tetrazolethiol_count dtype: int64 - name: 3-methylisoxazole_count dtype: int64 - name: 1-methylimidazole_count dtype: int64 - name: 2-methylimidazole_count dtype: int64 - name: guanine_count dtype: int64 - name: tosufloxacin_count dtype: int64 - name: acetamido_count dtype: int64 - name: acetoacetyl_count dtype: int64 - name: acetyl_count dtype: int64 - name: acryloyl_count dtype: int64 - name: alanyl_count dtype: int64 - name: beta-alanyl_count dtype: int64 - name: allylidene_count dtype: int64 - name: amidino_count dtype: int64 - name: amino_count dtype: int64 - name: amyl_count dtype: int64 - name: anilino_count dtype: int64 - name: anisidino_count dtype: int64 - name: anthranoyl_count dtype: int64 - name: arsino_count dtype: int64 - name: azelaoyl_count dtype: int64 - name: azido_count dtype: int64 - name: azo_count dtype: int64 - name: azoxy_count dtype: int64 - name: benzal_count dtype: int64 - name: benzamido_count dtype: int64 - name: benzhydrol_count dtype: int64 - name: benzoxy_count dtype: int64 - name: benzoyl_count dtype: int64 - name: benzylidene_count dtype: int64 - name: benzylidyne_count dtype: int64 - name: biphenylyl_count dtype: int64 - name: biphenylene_count dtype: int64 - name: butoxy_count dtype: int64 - name: sec-butoxy_count dtype: int64 - name: tert-butoxy_count dtype: int64 - name: butyl_count dtype: int64 - name: sec-butyl_count dtype: int64 - name: butyryl_count dtype: int64 - name: caproyl_count dtype: int64 - name: capryl_count dtype: int64 - name: capryloyl_count dtype: int64 - name: carbamido_count dtype: int64 - name: carbamoyl_count dtype: int64 - name: carbamyl_count dtype: int64 - name: carbazoyl_count dtype: int64 - name: carbethoxy_count dtype: int64 - name: carbonyl_count dtype: int64 - name: carboxy_count dtype: int64 - name: cetyl_count dtype: int64 - name: chloroformyl_count dtype: int64 - name: cinnamoyl_count dtype: int64 - name: cinnamyl_count dtype: int64 - name: cinnamylidene_count dtype: int64 - name: cresyl_count dtype: int64 - name: crotonoyl_count dtype: int64 - name: crotyl_count dtype: int64 - name: cyanamido_count dtype: int64 - name: cyanato_count dtype: int64 - name: cyano_count dtype: int64 - name: decanedioyl_count dtype: int64 - name: decanoyl_count dtype: int64 - name: diazo_count dtype: int64 - name: diazoamino_count dtype: int64 - name: disilanyl_count dtype: int64 - name: disiloxanyloxy_count dtype: int64 - name: disulfinyl_count dtype: int64 - name: dithio_count dtype: int64 - name: enanthoyl_count dtype: int64 - name: epoxy_count dtype: int64 - name: ethenyl_count dtype: int64 - name: ethynyl_count dtype: int64 - name: ethoxy_count dtype: int64 - name: ethylene_count dtype: int64 - name: ethylidene_count dtype: int64 - name: ethylthio_count dtype: int64 - name: formamido_count dtype: int64 - name: furmaroyl_count dtype: int64 - name: furfuryl_count dtype: int64 - name: furfurylidene_count dtype: int64 - name: glutamoyl_count dtype: int64 - name: glutaryl_count dtype: int64 - name: glycylamino_count dtype: int64 - name: glycoloyl_count dtype: int64 - name: glycyl_count dtype: int64 - name: glyoxyoyl_count dtype: int64 - name: guanidino_count dtype: int64 - name: guanyl_count dtype: int64 - name: heptadecanoyl_count dtype: int64 - name: heptanamido_count dtype: int64 - name: heptanoyl_count dtype: int64 - name: hexadecanoyl_count dtype: int64 - name: hexamethylene_count dtype: int64 - name: hexanedioyl_count dtype: int64 - name: hippuryl_count dtype: int64 - name: hydrazino_count dtype: int64 - name: hydrazo_count dtype: int64 - name: hydrocinnamoyl_count dtype: int64 - name: hydroperoxy_count dtype: int64 - name: hydroxyamino_count dtype: int64 - name: imino_count dtype: int64 - name: iodoso_count dtype: int64 - name: iodyl_count dtype: int64 - name: isoamyl_count dtype: int64 - name: isobutenyl_count dtype: int64 - name: isobutoxy_count dtype: int64 - name: isobutyl_count dtype: int64 - name: isobutylidene_count dtype: int64 - name: isobutyryl_count dtype: int64 - name: isocyanato_count dtype: int64 - name: isocyano_count dtype: int64 - name: isohexyl_count dtype: int64 - name: isoleucyl_count dtype: int64 - name: isonitroso_count dtype: int64 - name: isopentyl_count dtype: int64 - name: isopentylidene_count dtype: int64 - name: isopropenyl_count dtype: int64 - name: isopropoxy_count dtype: int64 - name: isopropyl_count dtype: int64 - name: isopropylidene_count dtype: int64 - name: isothiocynato_count dtype: int64 - name: isovaleryl_count dtype: int64 - name: lactoyl_count dtype: int64 - name: lauroyl_count dtype: int64 - name: lauryl_count dtype: int64 - name: leucyl_count dtype: int64 - name: levulinoyl_count dtype: int64 - name: malonyl_count dtype: int64 - name: mandeloyl_count dtype: int64 - name: mercapto_count dtype: int64 - name: mesityl_count dtype: int64 - name: methacryloyl_count dtype: int64 - name: methallyl_count dtype: int64 - name: methionyl_count dtype: int64 - name: methoxy_count dtype: int64 - name: methylene_count dtype: int64 - name: methylthio_count dtype: int64 - name: myristoyl_count dtype: int64 - name: myristyl_count dtype: int64 - name: naphthyl_count dtype: int64 - name: naphthylene_count dtype: int64 - name: neopentyl_count dtype: int64 - name: nitramino_count dtype: int64 - name: nitrosamino_count dtype: int64 - name: nitroso_count dtype: int64 - name: nonanoyl_count dtype: int64 - name: oleoyl_count dtype: int64 - name: oxalyl_count dtype: int64 - name: oxo_count dtype: int64 - name: palmitoyl_count dtype: int64 - name: pentamethylene_count dtype: int64 - name: pentyl_count dtype: int64 - name: tert-pentyl_count dtype: int64 - name: phenacylidene_count dtype: int64 - name: phenethyl_count dtype: int64 - name: phenoxy_count dtype: int64 - name: phenyl_count dtype: int64 - name: phenylene_count dtype: int64 - name: phosphino_count dtype: int64 - name: phosphinyl_count dtype: int64 - name: phospho_count dtype: int64 - name: phosphono_count dtype: int64 - name: phthaloyl_count dtype: int64 - name: picryl_count dtype: int64 - name: pimeloyl_count dtype: int64 - name: piperidino_count dtype: int64 - name: pivaloyl_count dtype: int64 - name: prenyl_count dtype: int64 - name: propargyl_count dtype: int64 - name: 1-propenyl_count dtype: int64 - name: 2-propenyl_count dtype: int64 - name: propionyl_count dtype: int64 - name: propoxy_count dtype: int64 - name: propyl_count dtype: int64 - name: propylidene_count dtype: int64 - name: pyrryl_count dtype: int64 - name: salicyloyl_count dtype: int64 - name: selenyl_count dtype: int64 - name: seryl_count dtype: int64 - name: siloxy_count dtype: int64 - name: silyl_count dtype: int64 - name: silyene_count dtype: int64 - name: sorboyl_count dtype: int64 - name: stearoyl_count dtype: int64 - name: stearyl_count dtype: int64 - name: styryl_count dtype: int64 - name: suberoyl_count dtype: int64 - name: succinyl_count dtype: int64 - name: sulfamino_count dtype: int64 - name: sulfamoyl_count dtype: int64 - name: sulfanilyl_count dtype: int64 - name: sulfeno_count dtype: int64 - name: sulfhydryl_count dtype: int64 - name: sulfinyl_count dtype: int64 - name: sulfo_count dtype: int64 - name: sulfonyl_count dtype: int64 - name: terephthaloyl_count dtype: int64 - name: tetramethylene_count dtype: int64 - name: thienyl_count dtype: int64 - name: thiocarbonyl_count dtype: int64 - name: thiocarboxy_count dtype: int64 - name: thiocyanato_count dtype: int64 - name: thionyl_count dtype: int64 - name: threonyl_count dtype: int64 - name: toluidino_count dtype: int64 - name: toluoyl_count dtype: int64 - name: tolyl_count dtype: int64 - name: alpha-tolyl_count dtype: int64 - name: tolylene_count dtype: int64 - name: tosyl_count dtype: int64 - name: triazano_count dtype: int64 - name: trimethylene_count dtype: int64 - name: valeryl_count dtype: int64 - name: valyl_count dtype: int64 - name: vinyl_count dtype: int64 - name: vinylidene_count dtype: int64 - name: xylidino_count dtype: int64 - name: xylyl_count dtype: int64 - name: xylylene_count dtype: int64 - name: propiolamide_count dtype: int64 - name: fumarate ester_count dtype: int64 - name: allenamide_count dtype: int64 - name: propiolonitrile_count dtype: int64 - name: propargylamide_count dtype: int64 - name: arylsulfonyl bicyclobutane_count dtype: int64 - name: haloalkane_count dtype: int64 - name: alpha-halomethyl_count dtype: int64 - name: alpha-haloamide_count dtype: int64 - name: alpha-haloester_count dtype: int64 - name: epoxide_count dtype: int64 - name: aziridine_count dtype: int64 - name: nitroalkane_count dtype: int64 - name: acrylamide_count dtype: int64 - name: cyanoenone_count dtype: int64 - name: aldehyde_count dtype: int64 - name: ketone_count dtype: int64 - name: nitrile_count dtype: int64 - name: cyanamide_count dtype: int64 - name: isothicyanate_count dtype: int64 - name: sulfone_count dtype: int64 - name: sulfonyl fluoride_count dtype: int64 - name: sulfonimidoyl fluoride_count dtype: int64 - name: aryl fluorosulfate_count dtype: int64 - name: ester_count dtype: int64 - name: sulfonamide_count dtype: int64 - name: 2-carbonyl arylboronic acid_count dtype: int64 - name: n-methyl isoxazolium_count dtype: int64 - name: oxaziridine_count dtype: int64 - name: carboxyl_count dtype: int64 - name: ether_count dtype: int64 - name: alkanol_count dtype: int64 - name: thiol_count dtype: int64 - name: halogen_count dtype: int64 - name: amine_count dtype: int64 - name: amide_count dtype: int64 - name: num_valence_electrons dtype: int64 - name: rotable_proportion dtype: float64 - name: non_rotable_proportion dtype: float64 - name: num_unspecified_bond dtype: float64 - name: num_single_bonds dtype: float64 - name: num_double_bonds dtype: float64 - name: num_triple_bonds dtype: float64 - name: num_quadruple_bonds dtype: float64 - name: num_quintuple_bonds dtype: float64 - name: num_hextuple_bonds dtype: float64 - name: num_oneandahalf_bonds dtype: float64 - name: num_twoandahalf_bonds dtype: float64 - name: num_threeandahalf_bonds dtype: float64 - name: num_fourandahalf_bonds dtype: float64 - name: num_fiveandahalf_bonds dtype: float64 - name: num_aromatic_bonds dtype: float64 - name: num_ionic_bonds dtype: float64 - name: num_hydrogen_bonds dtype: float64 - name: num_threecenter_bonds dtype: float64 - name: num_dativeone_bonds dtype: float64 - name: num_dative_bonds dtype: float64 - name: num_other_bonds dtype: float64 - name: num_zero_bonds dtype: float64 - name: num_bonds dtype: int64 - name: molecular_formula dtype: string - name: monoisotopic_molecular_mass dtype: float64 - name: carbon_mass dtype: float64 - name: hydrogen_mass dtype: float64 - name: nitrogen_mass dtype: float64 - name: oxygen_mass dtype: float64 - name: num_carbon_atoms dtype: int64 - name: num_hydrogen_atoms dtype: int64 - name: num_nitrogen_atoms dtype: int64 - name: num_oxygen_atoms dtype: int64 - name: num_hydrogen_bond_acceptors dtype: int64 - name: num_hydrogen_bond_donors dtype: int64 - name: num_lipinski_violations dtype: int64 - name: inertial_shape_factor dtype: float64 - name: eccentricity dtype: float64 - name: asphericity dtype: float64 - name: npr1_value dtype: float64 - name: npr2_value dtype: float64 - name: pmi1_value dtype: float64 - name: pmi2_value dtype: float64 - name: pmi3_value dtype: float64 - name: num_chiral_centers dtype: int64 - name: representation dtype: string splits: - name: train num_bytes: 2760435 num_examples: 499 download_size: 521279 dataset_size: 2760435 - config_name: rdkit_feat_7 features: - name: tert-butyloxycarbonyl_count dtype: int64 - name: representation_type dtype: string - name: trityl_count dtype: int64 - name: 3,5-dimethoxyphenylisoproxycarbonyl_count dtype: int64 - name: 2-(4-biphenyl)isopropoxycarbonyl_count dtype: int64 - name: 2-nitrophenylsulfenyl_count dtype: int64 - name: boc_count dtype: int64 - name: trt_count dtype: int64 - name: ddz_count dtype: int64 - name: bpoc_count dtype: int64 - name: nps_count dtype: int64 - name: 9-fluorenylmethoxycarbonyl_count dtype: int64 - name: 2-(4-nitrophenylsulfonyl)ethoxycarbonyl_count dtype: int64 - name: (1,1-dioxobenzo[b]thiophene-2-yl)methyloxycarbonyl_count dtype: int64 - name: (1,1-dioxonaptho[1,2-b]thiophene-2-yl)methyloxycarbonyl_count dtype: int64 - name: 1-(4,4-dimethyl-2,6-dioxocyclohex-1-ylidene)-3-methylbutyl_count dtype: int64 - name: 2,7-di-tert-butyl-fmoc_count dtype: int64 - name: 2-fluoro-fmoc_count dtype: int64 - name: 2-monoisooctyl-fmoc_count dtype: int64 - name: 2,7-diisooctyl-fmoc_count dtype: int64 - name: tetrachlorophthaloyl_count dtype: int64 - name: 2-[phenyl(methyl)sulfonio])ethyloxycarbonyltetrafluoroborate_count dtype: int64 - name: ethanesulfonylethoxycarbonyl_count dtype: int64 - name: 2-(4-sulfophenylsulfonyl)ethoxycarbonyl_count dtype: int64 - name: fmoc_count dtype: int64 - name: nsc_count dtype: int64 - name: bsmoc_count dtype: int64 - name: alpha-nsmoc_count dtype: int64 - name: ivdde_count dtype: int64 - name: fmoc*_count dtype: int64 - name: fmoc(fmoc(2f))_count dtype: int64 - name: mio-fmoc_count dtype: int64 - name: dio-fmoc_count dtype: int64 - name: tcp_count dtype: int64 - name: pms_count dtype: int64 - name: esc_count dtype: int64 - name: sps_count dtype: int64 - name: benzyloxycarbonyl_count dtype: int64 - name: allyloxycarbonyl_count dtype: int64 - name: o-nitrobenzenesulfonyl_count dtype: int64 - name: 2,4-dinitrobenzenesulfonyl_count dtype: int64 - name: benzothiazole-2-sulfonyl_count dtype: int64 - name: 2,2,2-trichloroethyloxycarbonyl_count dtype: int64 - name: dithiasuccinoyl_count dtype: int64 - name: p-nitrobenzyloxycarbonyl_count dtype: int64 - name: alpha-azidoacids_count dtype: int64 - name: proparglyoxycarbonyl_count dtype: int64 - name: o-nitrobenzylcarbonyl_count dtype: int64 - name: 4-nitroveratryloxycarbonyl_count dtype: int64 - name: 2-(2-nitrophenyl)propyloxycarbonyl_count dtype: int64 - name: 2-(3,4-methylenedioxy-6-nitrophenyl)propyloxycarbonyl_count dtype: int64 - name: 9-(4-bromophenyl)-9-fluorenyl_count dtype: int64 - name: azidomethoxycarbonyl_count dtype: int64 - name: hexafluoroacetone_count dtype: int64 - name: Z_count dtype: int64 - name: alloc_count dtype: int64 - name: o-nbs_count dtype: int64 - name: d-nbs_count dtype: int64 - name: bts_count dtype: int64 - name: troc_count dtype: int64 - name: dts_count dtype: int64 - name: pnz_count dtype: int64 - name: poc_count dtype: int64 - name: onz_count dtype: int64 - name: nvoc_count dtype: int64 - name: nppoc_count dtype: int64 - name: mnppoc_count dtype: int64 - name: brphf_count dtype: int64 - name: azoc_count dtype: int64 - name: hfa_count dtype: int64 - name: 2-chlorobenzyloxycarbonyl_count dtype: int64 - name: 4-methyltrityl_count dtype: int64 - name: cl-z_count dtype: int64 - name: mtt_count dtype: int64 - name: 1-(4,4-dimethyl-2,6-dioxocylohex-1-ylidene)-3-methylbutyl_count dtype: int64 - name: trifluoroacetyl_count dtype: int64 - name: 2-(methylsulfonyl)ethoxycarbonyl_count dtype: int64 - name: tfa_count dtype: int64 - name: msc_count dtype: int64 - name: phenyldisulphanylethyloxycarbonyl_count dtype: int64 - name: 2-pyridyldisulphanylethyloxycarbonyl_count dtype: int64 - name: phdec_count dtype: int64 - name: pydec_count dtype: int64 - name: tert-butyl_count dtype: int64 - name: 2-chlorotrityl_count dtype: int64 - name: 2-4-dimethyoxybenzyl_count dtype: int64 - name: 2-phenylisopropyl_count dtype: int64 - name: 5-phenyl-3,4-ethylenedioxythenyl_count dtype: int64 - name: bu_count dtype: int64 - name: 2-cl-trt_count dtype: int64 - name: dmb_count dtype: int64 - name: 2-ph-pr_count dtype: int64 - name: phenyl-edotn_count dtype: int64 - name: 9-fluorenylmethyl_count dtype: int64 - name: 4-(N-[1-(4,4-dimethyl-2,6-dioxocylocheylidene)-3-methylbutyl]-amino)benzyl_count dtype: int64 - name: methyl_count dtype: int64 - name: ethyl_count dtype: int64 - name: carbamoylmethyl_count dtype: int64 - name: fm_count dtype: int64 - name: dmab_count dtype: int64 - name: me_count dtype: int64 - name: et_count dtype: int64 - name: cam_count dtype: int64 - name: allyl_count dtype: int64 - name: benzyl_count dtype: int64 - name: phenacyl_count dtype: int64 - name: p-nitrobenzyl_count dtype: int64 - name: 2-trimethylsilyethyl_count dtype: int64 - name: (2-phenyl-2-trimethylsilyl)ethyl_count dtype: int64 - name: 2-(trimethylsilyl)isopropyl_count dtype: int64 - name: 2,2,2-trichloroethyl_count dtype: int64 - name: p-hydroxyphenacyl_count dtype: int64 - name: 4,5-dimethyoxy-2-nitrobenzyl_count dtype: int64 - name: 1,1-dimethylallyl_count dtype: int64 - name: pentaaminecobalt_III_count dtype: int64 - name: al_count dtype: int64 - name: bn_count dtype: int64 - name: pac_count dtype: int64 - name: pnb_count dtype: int64 - name: tmse_count dtype: int64 - name: ptmse_count dtype: int64 - name: tmsi_count dtype: int64 - name: tce_count dtype: int64 - name: php_count dtype: int64 - name: dmnb_count dtype: int64 - name: dma_count dtype: int64 - name: cyclohexyl_count dtype: int64 - name: b-menthyl_count dtype: int64 - name: b-3-methylpent-3-yl_count dtype: int64 - name: 4-(3,6,9-trioxadecyl)oxybenzyl_count dtype: int64 - name: chx_count dtype: int64 - name: men_count dtype: int64 - name: mpe_count dtype: int64 - name: tegbz_count dtype: int64 - name: 9-fluoroenylmethyl_count dtype: int64 - name: 4-(N-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methyl-butyl]-amino)benzyl_count dtype: int64 - name: trimethylsilylethyl_count dtype: int64 - name: 4,5-dimethoxy-2-nitrobenzyloxycarbonyl_count dtype: int64 - name: pseudoprolines_count dtype: int64 - name: 2-hydroxy-4-methoxybenzyl_count dtype: int64 - name: 2,4-dimethoxybenzyl_count dtype: int64 - name: 2,4,6-trimethoxybenzyl_count dtype: int64 - name: 1-methyl-3-indolylmethyl_count dtype: int64 - name: 3,4-ethylene-dioxy-2-thenyl_count dtype: int64 - name: hmb_count dtype: int64 - name: tmob_count dtype: int64 - name: mim_count dtype: int64 - name: edot_count dtype: int64 - name: 4-methoxy-2-nitro-benzyl_count dtype: int64 - name: (6-hydroxy-3-oxido-1,3-benz[d]oxathiol-5-yl)methyl_count dtype: int64 - name: 2-hydroxy-4-methoxy-5-(methylsulfinyl)benzyl_count dtype: int64 - name: n-boc-n-methyl[2-(methylamino)ethyl]carbamoyl-hmb_count dtype: int64 - name: 9-xanthenyl_count dtype: int64 - name: cyclopropyldimethylcarbinyl_count dtype: int64 - name: 4,4-dimethoxybenzhydryl_count dtype: int64 - name: xan_count dtype: int64 - name: cpd_count dtype: int64 - name: mbh_count dtype: int64 - name: p-toluenesulfonyl_count dtype: int64 - name: 2,2,5,7,8-pentamethylchroman-6-sulfonyl_count dtype: int64 - name: 2,2,4,6,7-pentamethyl-2,3-dihydrobenzofuran-5-sulfonyl_count dtype: int64 - name: mesityl-2-sulfonyl_count dtype: int64 - name: 4-methoxy-2,3,6-trimethylphenylsulfonyl_count dtype: int64 - name: 1,2-dimethylindole-3-sulfonyl_count dtype: int64 - name: w,w-bis-tert-butyloxycarbonyl_count dtype: int64 - name: 5-dibenzosuberenyl_count dtype: int64 - name: 5-dibenzosuberyl_count dtype: int64 - name: 2-methoxy-5-dibenzosuberyl_count dtype: int64 - name: nitro_count dtype: int64 - name: tos_count dtype: int64 - name: pmc_count dtype: int64 - name: pbf_count dtype: int64 - name: mts_count dtype: int64 - name: mtr_count dtype: int64 - name: mis_count dtype: int64 - name: bis-boc_count dtype: int64 - name: suben_count dtype: int64 - name: sub_count dtype: int64 - name: mesub_count dtype: int64 - name: no2_count dtype: int64 - name: w,w-bis-benzyloxycarbonyl_count dtype: int64 - name: w,w-bis-allyloxycarbonyl_count dtype: int64 - name: z-small_count dtype: int64 - name: p-methylbenzyl_count dtype: int64 - name: p-methoxybenzyl_count dtype: int64 - name: monomethoxytrityl_count dtype: int64 - name: trimethoxybenzyl_count dtype: int64 - name: 2,2,4,6,7-pentamethyl-5-dihydrobenzofuranylmethyl_count dtype: int64 - name: 1-adamantyl_count dtype: int64 - name: meb_count dtype: int64 - name: mob_count dtype: int64 - name: mmt_count dtype: int64 - name: pmbf_count dtype: int64 - name: 1-ada_count dtype: int64 - name: 2-(2,4-dinitrophenyl)ethyl_count dtype: int64 - name: 9-fluororenylmethoxycarbonyl_count dtype: int64 - name: dnpe_count dtype: int64 - name: acetamidomethyl_count dtype: int64 - name: phenylacetamidomethyl_count dtype: int64 - name: 5-tert-butylmercapto_count dtype: int64 - name: 3-nitro-2-pyridinesulfenyl_count dtype: int64 - name: 2-pyridinesulfenyl_count dtype: int64 - name: N-allyloxycarbonyl-N-[2,3,5,6-tetrafluoro-4-(phenylthio)phenyl]]aminomethyl_count dtype: int64 - name: o-nitrobenzyl_count dtype: int64 - name: 4-picolyl_count dtype: int64 - name: ninhydrin_count dtype: int64 - name: acm_count dtype: int64 - name: phacm_count dtype: int64 - name: sbu_count dtype: int64 - name: npys_count dtype: int64 - name: s-pyr_count dtype: int64 - name: fsam_count dtype: int64 - name: onb_count dtype: int64 - name: nin_count dtype: int64 - name: n-tosyl_count dtype: int64 - name: n-trityl_count dtype: int64 - name: n-monomethoxytrityl_count dtype: int64 - name: n-methyltrityl_count dtype: int64 - name: n-tert-butyloxycarbonyl_count dtype: int64 - name: n-2,4-dimethylpent-3-yloxycarbonyl_count dtype: int64 - name: n-benzyloxymethyl_count dtype: int64 - name: n-tert-butoxymethyl_count dtype: int64 - name: ntos_count dtype: int64 - name: ntrt_count dtype: int64 - name: nmtt_count dtype: int64 - name: nmmt_count dtype: int64 - name: nboc_count dtype: int64 - name: ndoc_count dtype: int64 - name: nbom_count dtype: int64 - name: nbum_count dtype: int64 - name: N-9-fluorenylmethoxycarbonyl_count dtype: int64 - name: N-2,6-dimethoxybenzoyl_count dtype: int64 - name: dmbz_count dtype: int64 - name: N-2,4-dinitrophenyl_count dtype: int64 - name: dnp_count dtype: int64 - name: cyclohexyl;_count dtype: int64 - name: tert-butyldimethylsilyl_count dtype: int64 - name: tbdms_count dtype: int64 - name: tert-butyldiphenylsilyl_count dtype: int64 - name: propargyloxycarbonyl_count dtype: int64 - name: tbdps_count dtype: int64 - name: 2,6-dichlorobenzyl_count dtype: int64 - name: 2-bromobenzyl_count dtype: int64 - name: 2-bromobenzyloxycarbonyl_count dtype: int64 - name: 3-pentyl_count dtype: int64 - name: dcb_count dtype: int64 - name: brbn_count dtype: int64 - name: brz_count dtype: int64 - name: pen_count dtype: int64 - name: tegb_count dtype: int64 - name: boc-n-methyl-n-[2-(methylamino)ethyl]carbamoyl_count dtype: int64 - name: boc-nmec_count dtype: int64 - name: formyl_count dtype: int64 - name: cyclohexyloxycarbonyl_count dtype: int64 - name: for_count dtype: int64 - name: hoc_count dtype: int64 - name: cyclopropane_count dtype: int64 - name: spiropentane_count dtype: int64 - name: cyclobutane_count dtype: int64 - name: cyclopentane_count dtype: int64 - name: furan_count dtype: int64 - name: thiophene_count dtype: int64 - name: pyrrole_count dtype: int64 - name: 2H-pyrrole_count dtype: int64 - name: 3H-pyrrole_count dtype: int64 - name: pyrazole_count dtype: int64 - name: 2H-imidazole_count dtype: int64 - name: 1,2,3-triazole_count dtype: int64 - name: 1,2,4-triazole_count dtype: int64 - name: 1,2-dithiole_count dtype: int64 - name: 1,3-dithiole_count dtype: int64 - name: 3H-1,2-oxathiole_count dtype: int64 - name: isoxazole_count dtype: int64 - name: oxazole_count dtype: int64 - name: thiazole_count dtype: int64 - name: isothiazole_count dtype: int64 - name: 1,2,3-oxadiazole_count dtype: int64 - name: 1,2,4-oxadiazole_count dtype: int64 - name: 1,2,5-oxadiazole_count dtype: int64 - name: 1,3,4-oxadiazole_count dtype: int64 - name: 1,2,3,4-oxatriazole_count dtype: int64 - name: 1,2,3,5-oxatriazole_count dtype: int64 - name: 3H-1,2,3-dioxazole_count dtype: int64 - name: 1,2,4-dioxazole_count dtype: int64 - name: 1,3,2-dioxazole_count dtype: int64 - name: 1,3,4-dioxazole_count dtype: int64 - name: 5H-1,2,5-oxathiazole_count dtype: int64 - name: 1,3-oxathiole_count dtype: int64 - name: benzene_count dtype: int64 - name: cyclohexane_count dtype: int64 - name: 2H-pyran_count dtype: int64 - name: 4H-pyran_count dtype: int64 - name: 2H-pyran-2-one_count dtype: int64 - name: 4H-pyran-4-one_count dtype: int64 - name: 1,2-dioxin_count dtype: int64 - name: 1,3-dioxin_count dtype: int64 - name: pyridine_count dtype: int64 - name: pyridazine_count dtype: int64 - name: pyrimidine_count dtype: int64 - name: pyrazine_count dtype: int64 - name: piperazine_count dtype: int64 - name: 1,3,5-triazine_count dtype: int64 - name: 1,2,4-triazine_count dtype: int64 - name: 1,2,3-triazine_count dtype: int64 - name: 4H-1,2-Oxazine_count dtype: int64 - name: 2H-1,3-Oxazine_count dtype: int64 - name: 6H-1,3-Oxazine_count dtype: int64 - name: 6H-1,2-Oxazine_count dtype: int64 - name: 1,4-Oxazine_count dtype: int64 - name: 2H-1,2-Oxazine_count dtype: int64 - name: 4H-1,4-Oxazine_count dtype: int64 - name: 1,2,5-Oxathiazine_count dtype: int64 - name: 1,2,6-Oxathiazine_count dtype: int64 - name: 1,2,4-Oxadiazine_count dtype: int64 - name: 1,3,5-Oxadiazine_count dtype: int64 - name: morpholine_count dtype: int64 - name: azepine_count dtype: int64 - name: oxepin_count dtype: int64 - name: thiepin_count dtype: int64 - name: 4H-1,2-diazepine_count dtype: int64 - name: indene_count dtype: int64 - name: 2H-indene_count dtype: int64 - name: benzofuran_count dtype: int64 - name: isobenzofuran_count dtype: int64 - name: benzo[b]thiophene_count dtype: int64 - name: benzo[c]thiophene_count dtype: int64 - name: indole_count dtype: int64 - name: 3H-indole_count dtype: int64 - name: 1H-indole_count dtype: int64 - name: cyclopenta[b]pyridine_count dtype: int64 - name: pyrano[3,4-b]-pyrrole_count dtype: int64 - name: indazole_count dtype: int64 - name: benzisoxazole_count dtype: int64 - name: benzoxazole_count dtype: int64 - name: 2,1-benzisoxazole_count dtype: int64 - name: naphthalene_count dtype: int64 - name: 1,2,3,4-tetrahydronaphthalene_count dtype: int64 - name: octahydronaphthalene_count dtype: int64 - name: 2H-1-benzopyran_count dtype: int64 - name: 2H-1-benzopyran-2-one_count dtype: int64 - name: 4H-1-benzopyran-4-one_count dtype: int64 - name: 1H-2-benzopyran-1-one_count dtype: int64 - name: 3H-2-benzopyran-1-one_count dtype: int64 - name: quinoline_count dtype: int64 - name: isoquinoline_count dtype: int64 - name: cinnoline_count dtype: int64 - name: quinazoline_count dtype: int64 - name: 1,8-napthyhridine_count dtype: int64 - name: 1,7-napththyridine_count dtype: int64 - name: 1,5-napththridine_count dtype: int64 - name: 1,6-napthyridine_count dtype: int64 - name: 2H-1,3-benzoxazine_count dtype: int64 - name: 2H-1,4-benzoxazine_count dtype: int64 - name: 1H-2,3-benzoxazine_count dtype: int64 - name: 4H-3,1-benzoxazine_count dtype: int64 - name: 2H-1,2-benzoxazine_count dtype: int64 - name: 4H-1,3-benzoxazine_count dtype: int64 - name: anthracene_count dtype: int64 - name: phenanthrene_count dtype: int64 - name: phenalene_count dtype: int64 - name: fluorene_count dtype: int64 - name: carbazole_count dtype: int64 - name: xanthene_count dtype: int64 - name: acridine_count dtype: int64 - name: norpinane_count dtype: int64 - name: 7H-purine_count dtype: int64 - name: steroid_ring_system_count dtype: int64 - name: imidazole_count dtype: int64 - name: thiazol-2-amine_count dtype: int64 - name: tetrazole_count dtype: int64 - name: cytosine_count dtype: int64 - name: adenine_count dtype: int64 - name: 5-methylindole_count dtype: int64 - name: isocaffeine_count dtype: int64 - name: tetrazolethiol_count dtype: int64 - name: 3-methylisoxazole_count dtype: int64 - name: 1-methylimidazole_count dtype: int64 - name: 2-methylimidazole_count dtype: int64 - name: guanine_count dtype: int64 - name: tosufloxacin_count dtype: int64 - name: acetamido_count dtype: int64 - name: acetoacetyl_count dtype: int64 - name: acetyl_count dtype: int64 - name: acryloyl_count dtype: int64 - name: alanyl_count dtype: int64 - name: beta-alanyl_count dtype: int64 - name: allylidene_count dtype: int64 - name: amidino_count dtype: int64 - name: amino_count dtype: int64 - name: amyl_count dtype: int64 - name: anilino_count dtype: int64 - name: anisidino_count dtype: int64 - name: anthranoyl_count dtype: int64 - name: arsino_count dtype: int64 - name: azelaoyl_count dtype: int64 - name: azido_count dtype: int64 - name: azo_count dtype: int64 - name: azoxy_count dtype: int64 - name: benzal_count dtype: int64 - name: benzamido_count dtype: int64 - name: benzhydrol_count dtype: int64 - name: benzoxy_count dtype: int64 - name: benzoyl_count dtype: int64 - name: benzylidene_count dtype: int64 - name: benzylidyne_count dtype: int64 - name: biphenylyl_count dtype: int64 - name: biphenylene_count dtype: int64 - name: butoxy_count dtype: int64 - name: sec-butoxy_count dtype: int64 - name: tert-butoxy_count dtype: int64 - name: butyl_count dtype: int64 - name: sec-butyl_count dtype: int64 - name: butyryl_count dtype: int64 - name: caproyl_count dtype: int64 - name: capryl_count dtype: int64 - name: capryloyl_count dtype: int64 - name: carbamido_count dtype: int64 - name: carbamoyl_count dtype: int64 - name: carbamyl_count dtype: int64 - name: carbazoyl_count dtype: int64 - name: carbethoxy_count dtype: int64 - name: carbonyl_count dtype: int64 - name: carboxy_count dtype: int64 - name: cetyl_count dtype: int64 - name: chloroformyl_count dtype: int64 - name: cinnamoyl_count dtype: int64 - name: cinnamyl_count dtype: int64 - name: cinnamylidene_count dtype: int64 - name: cresyl_count dtype: int64 - name: crotonoyl_count dtype: int64 - name: crotyl_count dtype: int64 - name: cyanamido_count dtype: int64 - name: cyanato_count dtype: int64 - name: cyano_count dtype: int64 - name: decanedioyl_count dtype: int64 - name: decanoyl_count dtype: int64 - name: diazo_count dtype: int64 - name: diazoamino_count dtype: int64 - name: disilanyl_count dtype: int64 - name: disiloxanyloxy_count dtype: int64 - name: disulfinyl_count dtype: int64 - name: dithio_count dtype: int64 - name: enanthoyl_count dtype: int64 - name: epoxy_count dtype: int64 - name: ethenyl_count dtype: int64 - name: ethynyl_count dtype: int64 - name: ethoxy_count dtype: int64 - name: ethylene_count dtype: int64 - name: ethylidene_count dtype: int64 - name: ethylthio_count dtype: int64 - name: formamido_count dtype: int64 - name: furmaroyl_count dtype: int64 - name: furfuryl_count dtype: int64 - name: furfurylidene_count dtype: int64 - name: glutamoyl_count dtype: int64 - name: glutaryl_count dtype: int64 - name: glycylamino_count dtype: int64 - name: glycoloyl_count dtype: int64 - name: glycyl_count dtype: int64 - name: glyoxyoyl_count dtype: int64 - name: guanidino_count dtype: int64 - name: guanyl_count dtype: int64 - name: heptadecanoyl_count dtype: int64 - name: heptanamido_count dtype: int64 - name: heptanoyl_count dtype: int64 - name: hexadecanoyl_count dtype: int64 - name: hexamethylene_count dtype: int64 - name: hexanedioyl_count dtype: int64 - name: hippuryl_count dtype: int64 - name: hydrazino_count dtype: int64 - name: hydrazo_count dtype: int64 - name: hydrocinnamoyl_count dtype: int64 - name: hydroperoxy_count dtype: int64 - name: hydroxyamino_count dtype: int64 - name: imino_count dtype: int64 - name: iodoso_count dtype: int64 - name: iodyl_count dtype: int64 - name: isoamyl_count dtype: int64 - name: isobutenyl_count dtype: int64 - name: isobutoxy_count dtype: int64 - name: isobutyl_count dtype: int64 - name: isobutylidene_count dtype: int64 - name: isobutyryl_count dtype: int64 - name: isocyanato_count dtype: int64 - name: isocyano_count dtype: int64 - name: isohexyl_count dtype: int64 - name: isoleucyl_count dtype: int64 - name: isonitroso_count dtype: int64 - name: isopentyl_count dtype: int64 - name: isopentylidene_count dtype: int64 - name: isopropenyl_count dtype: int64 - name: isopropoxy_count dtype: int64 - name: isopropyl_count dtype: int64 - name: isopropylidene_count dtype: int64 - name: isothiocynato_count dtype: int64 - name: isovaleryl_count dtype: int64 - name: lactoyl_count dtype: int64 - name: lauroyl_count dtype: int64 - name: lauryl_count dtype: int64 - name: leucyl_count dtype: int64 - name: levulinoyl_count dtype: int64 - name: malonyl_count dtype: int64 - name: mandeloyl_count dtype: int64 - name: mercapto_count dtype: int64 - name: mesityl_count dtype: int64 - name: methacryloyl_count dtype: int64 - name: methallyl_count dtype: int64 - name: methionyl_count dtype: int64 - name: methoxy_count dtype: int64 - name: methylene_count dtype: int64 - name: methylthio_count dtype: int64 - name: myristoyl_count dtype: int64 - name: myristyl_count dtype: int64 - name: naphthyl_count dtype: int64 - name: naphthylene_count dtype: int64 - name: neopentyl_count dtype: int64 - name: nitramino_count dtype: int64 - name: nitrosamino_count dtype: int64 - name: nitroso_count dtype: int64 - name: nonanoyl_count dtype: int64 - name: oleoyl_count dtype: int64 - name: oxalyl_count dtype: int64 - name: oxo_count dtype: int64 - name: palmitoyl_count dtype: int64 - name: pentamethylene_count dtype: int64 - name: pentyl_count dtype: int64 - name: tert-pentyl_count dtype: int64 - name: phenacylidene_count dtype: int64 - name: phenethyl_count dtype: int64 - name: phenoxy_count dtype: int64 - name: phenyl_count dtype: int64 - name: phenylene_count dtype: int64 - name: phosphino_count dtype: int64 - name: phosphinyl_count dtype: int64 - name: phospho_count dtype: int64 - name: phosphono_count dtype: int64 - name: phthaloyl_count dtype: int64 - name: picryl_count dtype: int64 - name: pimeloyl_count dtype: int64 - name: piperidino_count dtype: int64 - name: pivaloyl_count dtype: int64 - name: prenyl_count dtype: int64 - name: propargyl_count dtype: int64 - name: 1-propenyl_count dtype: int64 - name: 2-propenyl_count dtype: int64 - name: propionyl_count dtype: int64 - name: propoxy_count dtype: int64 - name: propyl_count dtype: int64 - name: propylidene_count dtype: int64 - name: pyrryl_count dtype: int64 - name: salicyloyl_count dtype: int64 - name: selenyl_count dtype: int64 - name: seryl_count dtype: int64 - name: siloxy_count dtype: int64 - name: silyl_count dtype: int64 - name: silyene_count dtype: int64 - name: sorboyl_count dtype: int64 - name: stearoyl_count dtype: int64 - name: stearyl_count dtype: int64 - name: styryl_count dtype: int64 - name: suberoyl_count dtype: int64 - name: succinyl_count dtype: int64 - name: sulfamino_count dtype: int64 - name: sulfamoyl_count dtype: int64 - name: sulfanilyl_count dtype: int64 - name: sulfeno_count dtype: int64 - name: sulfhydryl_count dtype: int64 - name: sulfinyl_count dtype: int64 - name: sulfo_count dtype: int64 - name: sulfonyl_count dtype: int64 - name: terephthaloyl_count dtype: int64 - name: tetramethylene_count dtype: int64 - name: thienyl_count dtype: int64 - name: thiocarbonyl_count dtype: int64 - name: thiocarboxy_count dtype: int64 - name: thiocyanato_count dtype: int64 - name: thionyl_count dtype: int64 - name: threonyl_count dtype: int64 - name: toluidino_count dtype: int64 - name: toluoyl_count dtype: int64 - name: tolyl_count dtype: int64 - name: alpha-tolyl_count dtype: int64 - name: tolylene_count dtype: int64 - name: tosyl_count dtype: int64 - name: triazano_count dtype: int64 - name: trimethylene_count dtype: int64 - name: valeryl_count dtype: int64 - name: valyl_count dtype: int64 - name: vinyl_count dtype: int64 - name: vinylidene_count dtype: int64 - name: xylidino_count dtype: int64 - name: xylyl_count dtype: int64 - name: xylylene_count dtype: int64 - name: propiolamide_count dtype: int64 - name: fumarate ester_count dtype: int64 - name: allenamide_count dtype: int64 - name: propiolonitrile_count dtype: int64 - name: propargylamide_count dtype: int64 - name: arylsulfonyl bicyclobutane_count dtype: int64 - name: haloalkane_count dtype: int64 - name: alpha-halomethyl_count dtype: int64 - name: alpha-haloamide_count dtype: int64 - name: alpha-haloester_count dtype: int64 - name: epoxide_count dtype: int64 - name: aziridine_count dtype: int64 - name: nitroalkane_count dtype: int64 - name: acrylamide_count dtype: int64 - name: cyanoenone_count dtype: int64 - name: aldehyde_count dtype: int64 - name: ketone_count dtype: int64 - name: nitrile_count dtype: int64 - name: cyanamide_count dtype: int64 - name: isothicyanate_count dtype: int64 - name: sulfone_count dtype: int64 - name: sulfonyl fluoride_count dtype: int64 - name: sulfonimidoyl fluoride_count dtype: int64 - name: aryl fluorosulfate_count dtype: int64 - name: ester_count dtype: int64 - name: sulfonamide_count dtype: int64 - name: 2-carbonyl arylboronic acid_count dtype: int64 - name: n-methyl isoxazolium_count dtype: int64 - name: oxaziridine_count dtype: int64 - name: carboxyl_count dtype: int64 - name: ether_count dtype: int64 - name: alkanol_count dtype: int64 - name: thiol_count dtype: int64 - name: halogen_count dtype: int64 - name: amine_count dtype: int64 - name: amide_count dtype: int64 - name: num_valence_electrons dtype: int64 - name: rotable_proportion dtype: float64 - name: non_rotable_proportion dtype: float64 - name: num_unspecified_bond dtype: float64 - name: num_single_bonds dtype: float64 - name: num_double_bonds dtype: float64 - name: num_triple_bonds dtype: float64 - name: num_quadruple_bonds dtype: float64 - name: num_quintuple_bonds dtype: float64 - name: num_hextuple_bonds dtype: float64 - name: num_oneandahalf_bonds dtype: float64 - name: num_twoandahalf_bonds dtype: float64 - name: num_threeandahalf_bonds dtype: float64 - name: num_fourandahalf_bonds dtype: float64 - name: num_fiveandahalf_bonds dtype: float64 - name: num_aromatic_bonds dtype: float64 - name: num_ionic_bonds dtype: float64 - name: num_hydrogen_bonds dtype: float64 - name: num_threecenter_bonds dtype: float64 - name: num_dativeone_bonds dtype: float64 - name: num_dative_bonds dtype: float64 - name: num_other_bonds dtype: float64 - name: num_zero_bonds dtype: float64 - name: num_bonds dtype: int64 - name: molecular_formula dtype: string - name: monoisotopic_molecular_mass dtype: float64 - name: carbon_mass dtype: float64 - name: hydrogen_mass dtype: float64 - name: nitrogen_mass dtype: float64 - name: oxygen_mass dtype: float64 - name: num_carbon_atoms dtype: int64 - name: num_hydrogen_atoms dtype: int64 - name: num_nitrogen_atoms dtype: int64 - name: num_oxygen_atoms dtype: int64 - name: num_hydrogen_bond_acceptors dtype: int64 - name: num_hydrogen_bond_donors dtype: int64 - name: num_lipinski_violations dtype: int64 - name: inertial_shape_factor dtype: float64 - name: eccentricity dtype: float64 - name: asphericity dtype: float64 - name: npr1_value dtype: float64 - name: npr2_value dtype: float64 - name: pmi1_value dtype: float64 - name: pmi2_value dtype: float64 - name: pmi3_value dtype: float64 - name: num_chiral_centers dtype: int64 - name: representation dtype: string splits: - name: train num_bytes: 2757656 num_examples: 500 download_size: 490741 dataset_size: 2757656 - config_name: rdkit_feat_8 features: - name: tert-butyloxycarbonyl_count dtype: int64 - name: representation_type dtype: string - name: trityl_count dtype: int64 - name: 3,5-dimethoxyphenylisoproxycarbonyl_count dtype: int64 - name: 2-(4-biphenyl)isopropoxycarbonyl_count dtype: int64 - name: 2-nitrophenylsulfenyl_count dtype: int64 - name: boc_count dtype: int64 - name: trt_count dtype: int64 - name: ddz_count dtype: int64 - name: bpoc_count dtype: int64 - name: nps_count dtype: int64 - name: 9-fluorenylmethoxycarbonyl_count dtype: int64 - name: 2-(4-nitrophenylsulfonyl)ethoxycarbonyl_count dtype: int64 - name: (1,1-dioxobenzo[b]thiophene-2-yl)methyloxycarbonyl_count dtype: int64 - name: (1,1-dioxonaptho[1,2-b]thiophene-2-yl)methyloxycarbonyl_count dtype: int64 - name: 1-(4,4-dimethyl-2,6-dioxocyclohex-1-ylidene)-3-methylbutyl_count dtype: int64 - name: 2,7-di-tert-butyl-fmoc_count dtype: int64 - name: 2-fluoro-fmoc_count dtype: int64 - name: 2-monoisooctyl-fmoc_count dtype: int64 - name: 2,7-diisooctyl-fmoc_count dtype: int64 - name: tetrachlorophthaloyl_count dtype: int64 - name: 2-[phenyl(methyl)sulfonio])ethyloxycarbonyltetrafluoroborate_count dtype: int64 - name: ethanesulfonylethoxycarbonyl_count dtype: int64 - name: 2-(4-sulfophenylsulfonyl)ethoxycarbonyl_count dtype: int64 - name: fmoc_count dtype: int64 - name: nsc_count dtype: int64 - name: bsmoc_count dtype: int64 - name: alpha-nsmoc_count dtype: int64 - name: ivdde_count dtype: int64 - name: fmoc*_count dtype: int64 - name: fmoc(fmoc(2f))_count dtype: int64 - name: mio-fmoc_count dtype: int64 - name: dio-fmoc_count dtype: int64 - name: tcp_count dtype: int64 - name: pms_count dtype: int64 - name: esc_count dtype: int64 - name: sps_count dtype: int64 - name: benzyloxycarbonyl_count dtype: int64 - name: allyloxycarbonyl_count dtype: int64 - name: o-nitrobenzenesulfonyl_count dtype: int64 - name: 2,4-dinitrobenzenesulfonyl_count dtype: int64 - name: benzothiazole-2-sulfonyl_count dtype: int64 - name: 2,2,2-trichloroethyloxycarbonyl_count dtype: int64 - name: dithiasuccinoyl_count dtype: int64 - name: p-nitrobenzyloxycarbonyl_count dtype: int64 - name: alpha-azidoacids_count dtype: int64 - name: proparglyoxycarbonyl_count dtype: int64 - name: o-nitrobenzylcarbonyl_count dtype: int64 - name: 4-nitroveratryloxycarbonyl_count dtype: int64 - name: 2-(2-nitrophenyl)propyloxycarbonyl_count dtype: int64 - name: 2-(3,4-methylenedioxy-6-nitrophenyl)propyloxycarbonyl_count dtype: int64 - name: 9-(4-bromophenyl)-9-fluorenyl_count dtype: int64 - name: azidomethoxycarbonyl_count dtype: int64 - name: hexafluoroacetone_count dtype: int64 - name: Z_count dtype: int64 - name: alloc_count dtype: int64 - name: o-nbs_count dtype: int64 - name: d-nbs_count dtype: int64 - name: bts_count dtype: int64 - name: troc_count dtype: int64 - name: dts_count dtype: int64 - name: pnz_count dtype: int64 - name: poc_count dtype: int64 - name: onz_count dtype: int64 - name: nvoc_count dtype: int64 - name: nppoc_count dtype: int64 - name: mnppoc_count dtype: int64 - name: brphf_count dtype: int64 - name: azoc_count dtype: int64 - name: hfa_count dtype: int64 - name: 2-chlorobenzyloxycarbonyl_count dtype: int64 - name: 4-methyltrityl_count dtype: int64 - name: cl-z_count dtype: int64 - name: mtt_count dtype: int64 - name: 1-(4,4-dimethyl-2,6-dioxocylohex-1-ylidene)-3-methylbutyl_count dtype: int64 - name: trifluoroacetyl_count dtype: int64 - name: 2-(methylsulfonyl)ethoxycarbonyl_count dtype: int64 - name: tfa_count dtype: int64 - name: msc_count dtype: int64 - name: phenyldisulphanylethyloxycarbonyl_count dtype: int64 - name: 2-pyridyldisulphanylethyloxycarbonyl_count dtype: int64 - name: phdec_count dtype: int64 - name: pydec_count dtype: int64 - name: tert-butyl_count dtype: int64 - name: 2-chlorotrityl_count dtype: int64 - name: 2-4-dimethyoxybenzyl_count dtype: int64 - name: 2-phenylisopropyl_count dtype: int64 - name: 5-phenyl-3,4-ethylenedioxythenyl_count dtype: int64 - name: bu_count dtype: int64 - name: 2-cl-trt_count dtype: int64 - name: dmb_count dtype: int64 - name: 2-ph-pr_count dtype: int64 - name: phenyl-edotn_count dtype: int64 - name: 9-fluorenylmethyl_count dtype: int64 - name: 4-(N-[1-(4,4-dimethyl-2,6-dioxocylocheylidene)-3-methylbutyl]-amino)benzyl_count dtype: int64 - name: methyl_count dtype: int64 - name: ethyl_count dtype: int64 - name: carbamoylmethyl_count dtype: int64 - name: fm_count dtype: int64 - name: dmab_count dtype: int64 - name: me_count dtype: int64 - name: et_count dtype: int64 - name: cam_count dtype: int64 - name: allyl_count dtype: int64 - name: benzyl_count dtype: int64 - name: phenacyl_count dtype: int64 - name: p-nitrobenzyl_count dtype: int64 - name: 2-trimethylsilyethyl_count dtype: int64 - name: (2-phenyl-2-trimethylsilyl)ethyl_count dtype: int64 - name: 2-(trimethylsilyl)isopropyl_count dtype: int64 - name: 2,2,2-trichloroethyl_count dtype: int64 - name: p-hydroxyphenacyl_count dtype: int64 - name: 4,5-dimethyoxy-2-nitrobenzyl_count dtype: int64 - name: 1,1-dimethylallyl_count dtype: int64 - name: pentaaminecobalt_III_count dtype: int64 - name: al_count dtype: int64 - name: bn_count dtype: int64 - name: pac_count dtype: int64 - name: pnb_count dtype: int64 - name: tmse_count dtype: int64 - name: ptmse_count dtype: int64 - name: tmsi_count dtype: int64 - name: tce_count dtype: int64 - name: php_count dtype: int64 - name: dmnb_count dtype: int64 - name: dma_count dtype: int64 - name: cyclohexyl_count dtype: int64 - name: b-menthyl_count dtype: int64 - name: b-3-methylpent-3-yl_count dtype: int64 - name: 4-(3,6,9-trioxadecyl)oxybenzyl_count dtype: int64 - name: chx_count dtype: int64 - name: men_count dtype: int64 - name: mpe_count dtype: int64 - name: tegbz_count dtype: int64 - name: 9-fluoroenylmethyl_count dtype: int64 - name: 4-(N-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methyl-butyl]-amino)benzyl_count dtype: int64 - name: trimethylsilylethyl_count dtype: int64 - name: 4,5-dimethoxy-2-nitrobenzyloxycarbonyl_count dtype: int64 - name: pseudoprolines_count dtype: int64 - name: 2-hydroxy-4-methoxybenzyl_count dtype: int64 - name: 2,4-dimethoxybenzyl_count dtype: int64 - name: 2,4,6-trimethoxybenzyl_count dtype: int64 - name: 1-methyl-3-indolylmethyl_count dtype: int64 - name: 3,4-ethylene-dioxy-2-thenyl_count dtype: int64 - name: hmb_count dtype: int64 - name: tmob_count dtype: int64 - name: mim_count dtype: int64 - name: edot_count dtype: int64 - name: 4-methoxy-2-nitro-benzyl_count dtype: int64 - name: (6-hydroxy-3-oxido-1,3-benz[d]oxathiol-5-yl)methyl_count dtype: int64 - name: 2-hydroxy-4-methoxy-5-(methylsulfinyl)benzyl_count dtype: int64 - name: n-boc-n-methyl[2-(methylamino)ethyl]carbamoyl-hmb_count dtype: int64 - name: 9-xanthenyl_count dtype: int64 - name: cyclopropyldimethylcarbinyl_count dtype: int64 - name: 4,4-dimethoxybenzhydryl_count dtype: int64 - name: xan_count dtype: int64 - name: cpd_count dtype: int64 - name: mbh_count dtype: int64 - name: p-toluenesulfonyl_count dtype: int64 - name: 2,2,5,7,8-pentamethylchroman-6-sulfonyl_count dtype: int64 - name: 2,2,4,6,7-pentamethyl-2,3-dihydrobenzofuran-5-sulfonyl_count dtype: int64 - name: mesityl-2-sulfonyl_count dtype: int64 - name: 4-methoxy-2,3,6-trimethylphenylsulfonyl_count dtype: int64 - name: 1,2-dimethylindole-3-sulfonyl_count dtype: int64 - name: w,w-bis-tert-butyloxycarbonyl_count dtype: int64 - name: 5-dibenzosuberenyl_count dtype: int64 - name: 5-dibenzosuberyl_count dtype: int64 - name: 2-methoxy-5-dibenzosuberyl_count dtype: int64 - name: nitro_count dtype: int64 - name: tos_count dtype: int64 - name: pmc_count dtype: int64 - name: pbf_count dtype: int64 - name: mts_count dtype: int64 - name: mtr_count dtype: int64 - name: mis_count dtype: int64 - name: bis-boc_count dtype: int64 - name: suben_count dtype: int64 - name: sub_count dtype: int64 - name: mesub_count dtype: int64 - name: no2_count dtype: int64 - name: w,w-bis-benzyloxycarbonyl_count dtype: int64 - name: w,w-bis-allyloxycarbonyl_count dtype: int64 - name: z-small_count dtype: int64 - name: p-methylbenzyl_count dtype: int64 - name: p-methoxybenzyl_count dtype: int64 - name: monomethoxytrityl_count dtype: int64 - name: trimethoxybenzyl_count dtype: int64 - name: 2,2,4,6,7-pentamethyl-5-dihydrobenzofuranylmethyl_count dtype: int64 - name: 1-adamantyl_count dtype: int64 - name: meb_count dtype: int64 - name: mob_count dtype: int64 - name: mmt_count dtype: int64 - name: pmbf_count dtype: int64 - name: 1-ada_count dtype: int64 - name: 2-(2,4-dinitrophenyl)ethyl_count dtype: int64 - name: 9-fluororenylmethoxycarbonyl_count dtype: int64 - name: dnpe_count dtype: int64 - name: acetamidomethyl_count dtype: int64 - name: phenylacetamidomethyl_count dtype: int64 - name: 5-tert-butylmercapto_count dtype: int64 - name: 3-nitro-2-pyridinesulfenyl_count dtype: int64 - name: 2-pyridinesulfenyl_count dtype: int64 - name: N-allyloxycarbonyl-N-[2,3,5,6-tetrafluoro-4-(phenylthio)phenyl]]aminomethyl_count dtype: int64 - name: o-nitrobenzyl_count dtype: int64 - name: 4-picolyl_count dtype: int64 - name: ninhydrin_count dtype: int64 - name: acm_count dtype: int64 - name: phacm_count dtype: int64 - name: sbu_count dtype: int64 - name: npys_count dtype: int64 - name: s-pyr_count dtype: int64 - name: fsam_count dtype: int64 - name: onb_count dtype: int64 - name: nin_count dtype: int64 - name: n-tosyl_count dtype: int64 - name: n-trityl_count dtype: int64 - name: n-monomethoxytrityl_count dtype: int64 - name: n-methyltrityl_count dtype: int64 - name: n-tert-butyloxycarbonyl_count dtype: int64 - name: n-2,4-dimethylpent-3-yloxycarbonyl_count dtype: int64 - name: n-benzyloxymethyl_count dtype: int64 - name: n-tert-butoxymethyl_count dtype: int64 - name: ntos_count dtype: int64 - name: ntrt_count dtype: int64 - name: nmtt_count dtype: int64 - name: nmmt_count dtype: int64 - name: nboc_count dtype: int64 - name: ndoc_count dtype: int64 - name: nbom_count dtype: int64 - name: nbum_count dtype: int64 - name: N-9-fluorenylmethoxycarbonyl_count dtype: int64 - name: N-2,6-dimethoxybenzoyl_count dtype: int64 - name: dmbz_count dtype: int64 - name: N-2,4-dinitrophenyl_count dtype: int64 - name: dnp_count dtype: int64 - name: cyclohexyl;_count dtype: int64 - name: tert-butyldimethylsilyl_count dtype: int64 - name: tbdms_count dtype: int64 - name: tert-butyldiphenylsilyl_count dtype: int64 - name: propargyloxycarbonyl_count dtype: int64 - name: tbdps_count dtype: int64 - name: 2,6-dichlorobenzyl_count dtype: int64 - name: 2-bromobenzyl_count dtype: int64 - name: 2-bromobenzyloxycarbonyl_count dtype: int64 - name: 3-pentyl_count dtype: int64 - name: dcb_count dtype: int64 - name: brbn_count dtype: int64 - name: brz_count dtype: int64 - name: pen_count dtype: int64 - name: tegb_count dtype: int64 - name: boc-n-methyl-n-[2-(methylamino)ethyl]carbamoyl_count dtype: int64 - name: boc-nmec_count dtype: int64 - name: formyl_count dtype: int64 - name: cyclohexyloxycarbonyl_count dtype: int64 - name: for_count dtype: int64 - name: hoc_count dtype: int64 - name: cyclopropane_count dtype: int64 - name: spiropentane_count dtype: int64 - name: cyclobutane_count dtype: int64 - name: cyclopentane_count dtype: int64 - name: furan_count dtype: int64 - name: thiophene_count dtype: int64 - name: pyrrole_count dtype: int64 - name: 2H-pyrrole_count dtype: int64 - name: 3H-pyrrole_count dtype: int64 - name: pyrazole_count dtype: int64 - name: 2H-imidazole_count dtype: int64 - name: 1,2,3-triazole_count dtype: int64 - name: 1,2,4-triazole_count dtype: int64 - name: 1,2-dithiole_count dtype: int64 - name: 1,3-dithiole_count dtype: int64 - name: 3H-1,2-oxathiole_count dtype: int64 - name: isoxazole_count dtype: int64 - name: oxazole_count dtype: int64 - name: thiazole_count dtype: int64 - name: isothiazole_count dtype: int64 - name: 1,2,3-oxadiazole_count dtype: int64 - name: 1,2,4-oxadiazole_count dtype: int64 - name: 1,2,5-oxadiazole_count dtype: int64 - name: 1,3,4-oxadiazole_count dtype: int64 - name: 1,2,3,4-oxatriazole_count dtype: int64 - name: 1,2,3,5-oxatriazole_count dtype: int64 - name: 3H-1,2,3-dioxazole_count dtype: int64 - name: 1,2,4-dioxazole_count dtype: int64 - name: 1,3,2-dioxazole_count dtype: int64 - name: 1,3,4-dioxazole_count dtype: int64 - name: 5H-1,2,5-oxathiazole_count dtype: int64 - name: 1,3-oxathiole_count dtype: int64 - name: benzene_count dtype: int64 - name: cyclohexane_count dtype: int64 - name: 2H-pyran_count dtype: int64 - name: 4H-pyran_count dtype: int64 - name: 2H-pyran-2-one_count dtype: int64 - name: 4H-pyran-4-one_count dtype: int64 - name: 1,2-dioxin_count dtype: int64 - name: 1,3-dioxin_count dtype: int64 - name: pyridine_count dtype: int64 - name: pyridazine_count dtype: int64 - name: pyrimidine_count dtype: int64 - name: pyrazine_count dtype: int64 - name: piperazine_count dtype: int64 - name: 1,3,5-triazine_count dtype: int64 - name: 1,2,4-triazine_count dtype: int64 - name: 1,2,3-triazine_count dtype: int64 - name: 4H-1,2-Oxazine_count dtype: int64 - name: 2H-1,3-Oxazine_count dtype: int64 - name: 6H-1,3-Oxazine_count dtype: int64 - name: 6H-1,2-Oxazine_count dtype: int64 - name: 1,4-Oxazine_count dtype: int64 - name: 2H-1,2-Oxazine_count dtype: int64 - name: 4H-1,4-Oxazine_count dtype: int64 - name: 1,2,5-Oxathiazine_count dtype: int64 - name: 1,2,6-Oxathiazine_count dtype: int64 - name: 1,2,4-Oxadiazine_count dtype: int64 - name: 1,3,5-Oxadiazine_count dtype: int64 - name: morpholine_count dtype: int64 - name: azepine_count dtype: int64 - name: oxepin_count dtype: int64 - name: thiepin_count dtype: int64 - name: 4H-1,2-diazepine_count dtype: int64 - name: indene_count dtype: int64 - name: 2H-indene_count dtype: int64 - name: benzofuran_count dtype: int64 - name: isobenzofuran_count dtype: int64 - name: benzo[b]thiophene_count dtype: int64 - name: benzo[c]thiophene_count dtype: int64 - name: indole_count dtype: int64 - name: 3H-indole_count dtype: int64 - name: 1H-indole_count dtype: int64 - name: cyclopenta[b]pyridine_count dtype: int64 - name: pyrano[3,4-b]-pyrrole_count dtype: int64 - name: indazole_count dtype: int64 - name: benzisoxazole_count dtype: int64 - name: benzoxazole_count dtype: int64 - name: 2,1-benzisoxazole_count dtype: int64 - name: naphthalene_count dtype: int64 - name: 1,2,3,4-tetrahydronaphthalene_count dtype: int64 - name: octahydronaphthalene_count dtype: int64 - name: 2H-1-benzopyran_count dtype: int64 - name: 2H-1-benzopyran-2-one_count dtype: int64 - name: 4H-1-benzopyran-4-one_count dtype: int64 - name: 1H-2-benzopyran-1-one_count dtype: int64 - name: 3H-2-benzopyran-1-one_count dtype: int64 - name: quinoline_count dtype: int64 - name: isoquinoline_count dtype: int64 - name: cinnoline_count dtype: int64 - name: quinazoline_count dtype: int64 - name: 1,8-napthyhridine_count dtype: int64 - name: 1,7-napththyridine_count dtype: int64 - name: 1,5-napththridine_count dtype: int64 - name: 1,6-napthyridine_count dtype: int64 - name: 2H-1,3-benzoxazine_count dtype: int64 - name: 2H-1,4-benzoxazine_count dtype: int64 - name: 1H-2,3-benzoxazine_count dtype: int64 - name: 4H-3,1-benzoxazine_count dtype: int64 - name: 2H-1,2-benzoxazine_count dtype: int64 - name: 4H-1,3-benzoxazine_count dtype: int64 - name: anthracene_count dtype: int64 - name: phenanthrene_count dtype: int64 - name: phenalene_count dtype: int64 - name: fluorene_count dtype: int64 - name: carbazole_count dtype: int64 - name: xanthene_count dtype: int64 - name: acridine_count dtype: int64 - name: norpinane_count dtype: int64 - name: 7H-purine_count dtype: int64 - name: steroid_ring_system_count dtype: int64 - name: imidazole_count dtype: int64 - name: thiazol-2-amine_count dtype: int64 - name: tetrazole_count dtype: int64 - name: cytosine_count dtype: int64 - name: adenine_count dtype: int64 - name: 5-methylindole_count dtype: int64 - name: isocaffeine_count dtype: int64 - name: tetrazolethiol_count dtype: int64 - name: 3-methylisoxazole_count dtype: int64 - name: 1-methylimidazole_count dtype: int64 - name: 2-methylimidazole_count dtype: int64 - name: guanine_count dtype: int64 - name: tosufloxacin_count dtype: int64 - name: acetamido_count dtype: int64 - name: acetoacetyl_count dtype: int64 - name: acetyl_count dtype: int64 - name: acryloyl_count dtype: int64 - name: alanyl_count dtype: int64 - name: beta-alanyl_count dtype: int64 - name: allylidene_count dtype: int64 - name: amidino_count dtype: int64 - name: amino_count dtype: int64 - name: amyl_count dtype: int64 - name: anilino_count dtype: int64 - name: anisidino_count dtype: int64 - name: anthranoyl_count dtype: int64 - name: arsino_count dtype: int64 - name: azelaoyl_count dtype: int64 - name: azido_count dtype: int64 - name: azo_count dtype: int64 - name: azoxy_count dtype: int64 - name: benzal_count dtype: int64 - name: benzamido_count dtype: int64 - name: benzhydrol_count dtype: int64 - name: benzoxy_count dtype: int64 - name: benzoyl_count dtype: int64 - name: benzylidene_count dtype: int64 - name: benzylidyne_count dtype: int64 - name: biphenylyl_count dtype: int64 - name: biphenylene_count dtype: int64 - name: butoxy_count dtype: int64 - name: sec-butoxy_count dtype: int64 - name: tert-butoxy_count dtype: int64 - name: butyl_count dtype: int64 - name: sec-butyl_count dtype: int64 - name: butyryl_count dtype: int64 - name: caproyl_count dtype: int64 - name: capryl_count dtype: int64 - name: capryloyl_count dtype: int64 - name: carbamido_count dtype: int64 - name: carbamoyl_count dtype: int64 - name: carbamyl_count dtype: int64 - name: carbazoyl_count dtype: int64 - name: carbethoxy_count dtype: int64 - name: carbonyl_count dtype: int64 - name: carboxy_count dtype: int64 - name: cetyl_count dtype: int64 - name: chloroformyl_count dtype: int64 - name: cinnamoyl_count dtype: int64 - name: cinnamyl_count dtype: int64 - name: cinnamylidene_count dtype: int64 - name: cresyl_count dtype: int64 - name: crotonoyl_count dtype: int64 - name: crotyl_count dtype: int64 - name: cyanamido_count dtype: int64 - name: cyanato_count dtype: int64 - name: cyano_count dtype: int64 - name: decanedioyl_count dtype: int64 - name: decanoyl_count dtype: int64 - name: diazo_count dtype: int64 - name: diazoamino_count dtype: int64 - name: disilanyl_count dtype: int64 - name: disiloxanyloxy_count dtype: int64 - name: disulfinyl_count dtype: int64 - name: dithio_count dtype: int64 - name: enanthoyl_count dtype: int64 - name: epoxy_count dtype: int64 - name: ethenyl_count dtype: int64 - name: ethynyl_count dtype: int64 - name: ethoxy_count dtype: int64 - name: ethylene_count dtype: int64 - name: ethylidene_count dtype: int64 - name: ethylthio_count dtype: int64 - name: formamido_count dtype: int64 - name: furmaroyl_count dtype: int64 - name: furfuryl_count dtype: int64 - name: furfurylidene_count dtype: int64 - name: glutamoyl_count dtype: int64 - name: glutaryl_count dtype: int64 - name: glycylamino_count dtype: int64 - name: glycoloyl_count dtype: int64 - name: glycyl_count dtype: int64 - name: glyoxyoyl_count dtype: int64 - name: guanidino_count dtype: int64 - name: guanyl_count dtype: int64 - name: heptadecanoyl_count dtype: int64 - name: heptanamido_count dtype: int64 - name: heptanoyl_count dtype: int64 - name: hexadecanoyl_count dtype: int64 - name: hexamethylene_count dtype: int64 - name: hexanedioyl_count dtype: int64 - name: hippuryl_count dtype: int64 - name: hydrazino_count dtype: int64 - name: hydrazo_count dtype: int64 - name: hydrocinnamoyl_count dtype: int64 - name: hydroperoxy_count dtype: int64 - name: hydroxyamino_count dtype: int64 - name: imino_count dtype: int64 - name: iodoso_count dtype: int64 - name: iodyl_count dtype: int64 - name: isoamyl_count dtype: int64 - name: isobutenyl_count dtype: int64 - name: isobutoxy_count dtype: int64 - name: isobutyl_count dtype: int64 - name: isobutylidene_count dtype: int64 - name: isobutyryl_count dtype: int64 - name: isocyanato_count dtype: int64 - name: isocyano_count dtype: int64 - name: isohexyl_count dtype: int64 - name: isoleucyl_count dtype: int64 - name: isonitroso_count dtype: int64 - name: isopentyl_count dtype: int64 - name: isopentylidene_count dtype: int64 - name: isopropenyl_count dtype: int64 - name: isopropoxy_count dtype: int64 - name: isopropyl_count dtype: int64 - name: isopropylidene_count dtype: int64 - name: isothiocynato_count dtype: int64 - name: isovaleryl_count dtype: int64 - name: lactoyl_count dtype: int64 - name: lauroyl_count dtype: int64 - name: lauryl_count dtype: int64 - name: leucyl_count dtype: int64 - name: levulinoyl_count dtype: int64 - name: malonyl_count dtype: int64 - name: mandeloyl_count dtype: int64 - name: mercapto_count dtype: int64 - name: mesityl_count dtype: int64 - name: methacryloyl_count dtype: int64 - name: methallyl_count dtype: int64 - name: methionyl_count dtype: int64 - name: methoxy_count dtype: int64 - name: methylene_count dtype: int64 - name: methylthio_count dtype: int64 - name: myristoyl_count dtype: int64 - name: myristyl_count dtype: int64 - name: naphthyl_count dtype: int64 - name: naphthylene_count dtype: int64 - name: neopentyl_count dtype: int64 - name: nitramino_count dtype: int64 - name: nitrosamino_count dtype: int64 - name: nitroso_count dtype: int64 - name: nonanoyl_count dtype: int64 - name: oleoyl_count dtype: int64 - name: oxalyl_count dtype: int64 - name: oxo_count dtype: int64 - name: palmitoyl_count dtype: int64 - name: pentamethylene_count dtype: int64 - name: pentyl_count dtype: int64 - name: tert-pentyl_count dtype: int64 - name: phenacylidene_count dtype: int64 - name: phenethyl_count dtype: int64 - name: phenoxy_count dtype: int64 - name: phenyl_count dtype: int64 - name: phenylene_count dtype: int64 - name: phosphino_count dtype: int64 - name: phosphinyl_count dtype: int64 - name: phospho_count dtype: int64 - name: phosphono_count dtype: int64 - name: phthaloyl_count dtype: int64 - name: picryl_count dtype: int64 - name: pimeloyl_count dtype: int64 - name: piperidino_count dtype: int64 - name: pivaloyl_count dtype: int64 - name: prenyl_count dtype: int64 - name: propargyl_count dtype: int64 - name: 1-propenyl_count dtype: int64 - name: 2-propenyl_count dtype: int64 - name: propionyl_count dtype: int64 - name: propoxy_count dtype: int64 - name: propyl_count dtype: int64 - name: propylidene_count dtype: int64 - name: pyrryl_count dtype: int64 - name: salicyloyl_count dtype: int64 - name: selenyl_count dtype: int64 - name: seryl_count dtype: int64 - name: siloxy_count dtype: int64 - name: silyl_count dtype: int64 - name: silyene_count dtype: int64 - name: sorboyl_count dtype: int64 - name: stearoyl_count dtype: int64 - name: stearyl_count dtype: int64 - name: styryl_count dtype: int64 - name: suberoyl_count dtype: int64 - name: succinyl_count dtype: int64 - name: sulfamino_count dtype: int64 - name: sulfamoyl_count dtype: int64 - name: sulfanilyl_count dtype: int64 - name: sulfeno_count dtype: int64 - name: sulfhydryl_count dtype: int64 - name: sulfinyl_count dtype: int64 - name: sulfo_count dtype: int64 - name: sulfonyl_count dtype: int64 - name: terephthaloyl_count dtype: int64 - name: tetramethylene_count dtype: int64 - name: thienyl_count dtype: int64 - name: thiocarbonyl_count dtype: int64 - name: thiocarboxy_count dtype: int64 - name: thiocyanato_count dtype: int64 - name: thionyl_count dtype: int64 - name: threonyl_count dtype: int64 - name: toluidino_count dtype: int64 - name: toluoyl_count dtype: int64 - name: tolyl_count dtype: int64 - name: alpha-tolyl_count dtype: int64 - name: tolylene_count dtype: int64 - name: tosyl_count dtype: int64 - name: triazano_count dtype: int64 - name: trimethylene_count dtype: int64 - name: valeryl_count dtype: int64 - name: valyl_count dtype: int64 - name: vinyl_count dtype: int64 - name: vinylidene_count dtype: int64 - name: xylidino_count dtype: int64 - name: xylyl_count dtype: int64 - name: xylylene_count dtype: int64 - name: propiolamide_count dtype: int64 - name: fumarate ester_count dtype: int64 - name: allenamide_count dtype: int64 - name: propiolonitrile_count dtype: int64 - name: propargylamide_count dtype: int64 - name: arylsulfonyl bicyclobutane_count dtype: int64 - name: haloalkane_count dtype: int64 - name: alpha-halomethyl_count dtype: int64 - name: alpha-haloamide_count dtype: int64 - name: alpha-haloester_count dtype: int64 - name: epoxide_count dtype: int64 - name: aziridine_count dtype: int64 - name: nitroalkane_count dtype: int64 - name: acrylamide_count dtype: int64 - name: cyanoenone_count dtype: int64 - name: aldehyde_count dtype: int64 - name: ketone_count dtype: int64 - name: nitrile_count dtype: int64 - name: cyanamide_count dtype: int64 - name: isothicyanate_count dtype: int64 - name: sulfone_count dtype: int64 - name: sulfonyl fluoride_count dtype: int64 - name: sulfonimidoyl fluoride_count dtype: int64 - name: aryl fluorosulfate_count dtype: int64 - name: ester_count dtype: int64 - name: sulfonamide_count dtype: int64 - name: 2-carbonyl arylboronic acid_count dtype: int64 - name: n-methyl isoxazolium_count dtype: int64 - name: oxaziridine_count dtype: int64 - name: carboxyl_count dtype: int64 - name: ether_count dtype: int64 - name: alkanol_count dtype: int64 - name: thiol_count dtype: int64 - name: halogen_count dtype: int64 - name: amine_count dtype: int64 - name: amide_count dtype: int64 - name: num_valence_electrons dtype: int64 - name: rotable_proportion dtype: float64 - name: non_rotable_proportion dtype: float64 - name: num_unspecified_bond dtype: float64 - name: num_single_bonds dtype: float64 - name: num_double_bonds dtype: float64 - name: num_triple_bonds dtype: float64 - name: num_quadruple_bonds dtype: float64 - name: num_quintuple_bonds dtype: float64 - name: num_hextuple_bonds dtype: float64 - name: num_oneandahalf_bonds dtype: float64 - name: num_twoandahalf_bonds dtype: float64 - name: num_threeandahalf_bonds dtype: float64 - name: num_fourandahalf_bonds dtype: float64 - name: num_fiveandahalf_bonds dtype: float64 - name: num_aromatic_bonds dtype: float64 - name: num_ionic_bonds dtype: float64 - name: num_hydrogen_bonds dtype: float64 - name: num_threecenter_bonds dtype: float64 - name: num_dativeone_bonds dtype: float64 - name: num_dative_bonds dtype: float64 - name: num_other_bonds dtype: float64 - name: num_zero_bonds dtype: float64 - name: num_bonds dtype: int64 - name: molecular_formula dtype: string - name: monoisotopic_molecular_mass dtype: float64 - name: carbon_mass dtype: float64 - name: hydrogen_mass dtype: float64 - name: nitrogen_mass dtype: float64 - name: oxygen_mass dtype: float64 - name: num_carbon_atoms dtype: int64 - name: num_hydrogen_atoms dtype: int64 - name: num_nitrogen_atoms dtype: int64 - name: num_oxygen_atoms dtype: int64 - name: num_hydrogen_bond_acceptors dtype: int64 - name: num_hydrogen_bond_donors dtype: int64 - name: num_lipinski_violations dtype: int64 - name: inertial_shape_factor dtype: float64 - name: eccentricity dtype: float64 - name: asphericity dtype: float64 - name: npr1_value dtype: float64 - name: npr2_value dtype: float64 - name: pmi1_value dtype: float64 - name: pmi2_value dtype: float64 - name: pmi3_value dtype: float64 - name: num_chiral_centers dtype: int64 - name: representation dtype: string splits: - name: train num_bytes: 2737391 num_examples: 495 download_size: 488441 dataset_size: 2737391 - config_name: smarts features: - name: representation dtype: string - name: representation_type dtype: string - name: completion dtype: int64 - name: completion_labels dtype: string - name: smarts dtype: string - name: __index_level_0__ dtype: int64 splits: - name: train num_bytes: 157359982 num_examples: 812177 download_size: 24877597 dataset_size: 157359982 configs: - config_name: default data_files: - split: train path: data/train-* - config_name: rdkit_feat data_files: - split: train path: rdkit_feat/train-* - config_name: rdkit_feat_0 data_files: - split: train path: rdkit_feat_0/train-* - config_name: rdkit_feat_1 data_files: - split: train path: rdkit_feat_1/train-* - config_name: rdkit_feat_10 data_files: - split: train path: rdkit_feat_10/train-* - config_name: rdkit_feat_11 data_files: - split: train path: rdkit_feat_11/train-* - config_name: rdkit_feat_2 data_files: - split: train path: rdkit_feat_2/train-* - config_name: rdkit_feat_3 data_files: - split: train path: rdkit_feat_3/train-* - config_name: rdkit_feat_4 data_files: - split: train path: rdkit_feat_4/train-* - config_name: rdkit_feat_5 data_files: - split: train path: rdkit_feat_5/train-* - config_name: rdkit_feat_6 data_files: - split: train path: rdkit_feat_6/train-* - config_name: rdkit_feat_7 data_files: - split: train path: rdkit_feat_7/train-* - config_name: rdkit_feat_8 data_files: - split: train path: rdkit_feat_8/train-* - config_name: smarts data_files: - split: train path: smarts/train-* --- # Dataset Card for "chemnlp-chem-caption" [More Information needed](https://github.com/huggingface/datasets/blob/main/CONTRIBUTING.md#how-to-contribute-to-the-dataset-cards)

应用场景：

kjappelbaum/chemnlp-chem-caption

数据集概述

数据集配置

配置名称：default

配置名称：rdkit_feat

配置名称：rdkit_feat_0