EVO10 dataset dictionnary with SMILES and sillywalk score
收藏数据链接：
官方服务：
资源简介：
SMILES generated by EvoMol during enumeration experiments of the chemical spaces as defined by the ECFP4 of either ChEMBL or ZINC+ChEMBL. <br> JSON file of python dictionnary. Key: SMILES, value: dict {'HAC' # number of heavy atoms up to 10, 'swscore_ChEMBL' # % of ECFP4 of the molecule that belong to ChEMBL, 'swscore_ZINC' # % of ECFP4 of the molecule that belong to ZINC or ChEMBL} Only neutral singlet molecule without any atomic charges (formal or real) composed of H, C, N, O, F and S.
提供机构：
Cauchy, Thomas创建时间：
2022-09-01
