OD9_0 (union of PC9 and QM9) dataset dictionnary with SMILES and ECFP4 connectivity score
收藏DataCite Commons2023-02-28 更新2024-08-18 收录
下载链接：
https://figshare.com/articles/dataset/OD9_0_union_of_PC9_and_QM9_dataset_dictionnary_with_SMILES_and_sillywalk_score/20054339/2
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资源简介：
JSON file of python dictionnary. Key: SMILES, value: dict {'HAC' # number of heavy atoms, 'swscore_ChEMBL' # % of ECFP4 of the molecule that belong to ChEMBL, 'swscore_ZINC' # % of ECFP4 of the molecule that belong to ZINC or ChEMBL} Only neutral singlet molecule without any atomic charges (formal or real) composed of H, C, N, O, and F.
提供机构：
figshare
创建时间：
2023-02-28
