遇见数据集

ZINC sub set dictionnary of CNOFS molecules with SMILES and ECFP4 connectivity scores

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DataCite Commons2023-02-28 更新2024-07-29 收录
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All ZINC 20 neutral singlet molecules without any atomic charges (formal or real) composed of only H, C, N, O, F. <br> JSON file of python dictionnary. Key: SMILES, value: dict {'nb_atoms' # 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}

提供机构:
figshare
创建时间:
2022-06-13
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