RDKit | 基于RDKit中和带电分子

化合物的预处理

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导入库

from rdkit import Chem
from rdkit.Chem import MolStandardize

载入数据

smis = ("c1cccc[nH+]1",
        "C[N+](C)(C)C", "c1ccccc1[NH3+]",
        "CC(=O)[O-]", "c1ccccc1[O-]",
        "CCS",
        "C[N-]S(=O)(=O)C",
        "C[N-]C=C", "C[N-]N=C",
        "c1ccc[n-]1",
        "CC[N-]C(=O)CC")

中和带电分子

Before: c1cccc[nH+]1 -> After: c1ccncc1
Before: C[N+](C)(C)C -> After: C[N+](C)(C)C
Before: c1ccccc1[NH3+] -> After: Nc1ccccc1
Before: CC(=O)[O-] -> After: CC(=O)O
Before: c1ccccc1[O-] -> After: Oc1ccccc1
Before: CCS -> After: CCS
Before: C[N-]S(=O)(=O)C -> After: CNS(C)(=O)=O
Before: C[N-]C=C -> After: C=CNC
Before: C[N-]N=C -> After: C=NNC
Before: c