GDB11 sub set dictionnary of CNOFS molecules with SMILES and ECFP4 connectivity score
收藏DataCite Commons2023-02-28 更新2024-07-29 收录
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https://figshare.com/articles/dataset/GDB11_sub_set_dictionnary_of_CNOFS_molecules_with_SMILES_and_sillywalk_score/20054414
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资源简介：
Selection of 26 413 375 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 {'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} <br>
提供机构：
figshare
创建时间：
2022-06-10
