ChEMBL25 subset dictionnary of CNOFS molecules with SMILES and sillywalk score
收藏Figshare2023-02-28 更新2026-04-08 收录
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https://figshare.com/articles/dataset/ChEMBL25_dataset_dictionnary_of_CNOFS_molecules_with_SMILES_and_sillywalk_score/20054381/2
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资源简介：
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>
提供机构：
Cauchy, Thomas
创建时间：
2022-06-10
