代码学习笔记 | rdkit| psi4 | GNN | df | 命令随手记 | 持续更新.......
1.RDKit1.1smile与mol对象的转化smile="O=C1c2ccccc2C(=O)c3c1ccc4c3[nH]c5c6C(=O)c7ccccc7C(=O)c6c8[nH]c9c%10C(=O)c%11ccccc%11C(=O)c%10ccc9c8c45"mol=Chem.MolFromSmiles(smile)smile=Chem.MolToSmiles(mol)mol,smile1