ChEMBL25 dataset dictionnary of CNOFS molecules with SMILES and sillywalk score
收藏DataCite Commons2022-06-10 更新2024-07-29 收录
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https://figshare.com/articles/dataset/ChEMBL25_dataset_dictionnary_of_CNOFS_molecules_with_SMILES_and_sillywalk_score/20054381/1
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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} 1 191 453 neutral singlet molecules without any atomic charges (formal or real) composed of only H, C, N, O, F and S.
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figshare
创建时间：
2022-06-10
