RDKit | 基于RDKit的SMILES转canonical SMILES

 基于RDKit的SMILES String转canonical SMILES String

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导入库

from rdkit import Chem
from rdkit.Chem import Draw
from rdkit.Chem.Draw import IPythonConsole

SMILES转RDKit的Mol对象 

testsmi = '[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3'
mol = Chem.MolFromSmiles(testsmi)
mol

RDKit的Mol对象转canonical SMILES

canonical_smi = Chem.MolToSmiles(mol)
canonical_smi

C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O

canonical_mol = Chem.MolFromSmiles(canonical_smi)
canonical_mol