EVO10 dataset dictionnary with SMILES and ECFP4 connectivity score
收藏DataCite Commons2023-03-01 更新2024-07-29 收录
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https://figshare.com/articles/dataset/EVO10_dataset_dictionnary_with_SMILES_and_sillywalk_score/20054378
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资源简介：
676 875 SMILES generated by EvoMol during enumeration experiments of the chemical spaces as defined by the ECFP4 of either ChEMBL or ZINC+ChEMBL. <br> JSON file of python dictionnary. Key: SMILES, value: dict {'HAC' # number of heavy atoms up to 10, '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, F and S.
提供机构：
figshare
创建时间：
2022-06-10
