diff --git a/lomap/mcs.py b/lomap/mcs.py index 56a5a2f..5223e9b 100644 --- a/lomap/mcs.py +++ b/lomap/mcs.py @@ -675,7 +675,7 @@ def set_ring_counter(mol): delete_broken_ring() # Only single fragment - mols = Chem.GetMolFrags(self.mcs_mol, asMols=True) + mols = Chem.GetMolFrags(self.mcs_mol, asMols=True, sanitizeFrags=False) self.mcs_mol = max(mols, key=lambda x: x.GetNumAtoms()) # Mapping between the found MCS molecule and moli, molj