ChEMBL25 subset dictionnary of CNOFS molecules with SMILES and sillywalk score
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Subset of 1 191 453 neutral singlet molecules without any atomic charges (formal or real) with only H, C, N, O F and S. <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>
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Cauchy, Thomas创建时间：
2022-06-10
