PC9 dataset dictionnary with SMILES and sillywalk score
收藏DataCite Commons2023-02-28 更新2024-07-29 收录
下载链接：
https://figshare.com/articles/dataset/PC9_dataset_dictionnary_with_SMILES_and_sillywalk_score/20054315/1
下载链接
链接失效反馈官方服务：
资源简介：
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} Only neutral singlet molecule without any atomic charges (formal or real) composed of H, C, N, O, and F.
提供机构：
figshare
创建时间：
2022-06-10
