20210730 Enamine HLL Lipinski Filtered One Hot Data (n=228539, t=64, f=26)
收藏DataCite Commons2021-07-31 更新2024-07-28 收录
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https://figshare.com/articles/dataset/20210730_Enamine_HLL_Lipinski_Filtered_One_Hot_Data_n_228539_t_64_f_26_/15086229
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资源简介：
HLL from (https://enamine.net/compound-libraries/diversity-libraries). Data has been Lipinski Filtered, rdkit charge/radical filtered, and only contains molecules that have the listed atoms. Data is one-hot encoded and also has the stoi, itos, and max_len_molec information. The filtered SELFIES list is NOT included.<br>valid_atom_lst = [ 'C', 'H', 'O', 'N', 'S', 'P', 'N', 'F', 'Cl', 'Br', 'I',]
提供机构：
figshare
创建时间：
2021-07-31
