GDBChEMBL sub set dictionnary of CNOFS molecules with SMILES and sillywalk score
收藏数据链接：
官方服务：
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
