GDBChEMBL sub set 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/GDBChEMBL_sub_set_dictionnary_of_CNOFS_molecules_with_SMILES_and_sillywalk_score/20769853/1
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资源简介：
The 3 786 315 neutral singlet molecules without any atomic charges (formal or real) composed of only H, C, N, O, F and S that belong to GDBChEMBL. <br> Data only proposed for the reproducibility of the results presented in the article. Orignial dataset can be found here : https://gdb.unibe.ch/downloads/ <br> <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：
2022-09-01
