ZINC sub set dictionnary of CNOFS molecules with SMILES and ECFP4 connectivity scores
收藏Figshare2023-02-28 更新2026-04-08 收录
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https://figshare.com/articles/dataset/ZINC_sub_set_dictionnary_of_CNOFS_molecules_with_SMILES_and_sillywalk_scores/20059400/2
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资源简介：
All ZINC 20 neutral singlet molecules without any atomic charges (formal or real) composed of only H, C, N, O, F. <br> JSON file of python dictionnary. Key: SMILES, value: dict {'nb_atoms' # 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}
提供机构：
Cauchy, Thomas
创建时间：
2023-02-28
