QM9 dataset dictionnary with SMILES and ECFP4 connectivity score
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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.
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Cauchy, Thomas创建时间：
2023-02-28
