: [Rdkit-discuss] GetSubstructMatches() and resonance structures
Dear all,
The following code snippet compares two resonance structures of formate
anion:
import rdkit
from rdkit import Chem
mol1=Chem.MolFromSmiles('C([O-])=O')
mol2=Chem.MolFromSmiles('C(=O)[O-]')
mol1
Dear all,
The following code snippet compares two resonance structures of formate
anion:
import rdkit
from rdkit import Chem
mol1=Chem.MolFromSmiles('C([O-])=O')
mol2=Chem.MolFromSmiles('C(=O)[O-]')
mol1.GetSubstructMatches(mol2, uniquify = False)
((0, 2, 1),)
mol1.GetSubstructMatches(mol1,
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