diff --git a/mmpdblib/fragment_types.py b/mmpdblib/fragment_types.py index c136a11..2232d5c 100644 --- a/mmpdblib/fragment_types.py +++ b/mmpdblib/fragment_types.py @@ -258,6 +258,8 @@ def __init__( self.max_up_enumerations = max_up_enumerations def normalize(self, mol): + from rdkit import Chem + Chem.SanitizeMol(mol) # XXX Remove existing isotope labels? if self.salt_remover is not None: desalted_mol = self.salt_remover.StripMol(mol) @@ -269,6 +271,8 @@ def normalize(self, mol): return None, desalted_mol def apply_filters(self, mol): + from rdkit import Chem + Chem.SanitizeMol(mol) num_heavies = 0 for atom in mol.GetAtoms(): atomic_num = atom.GetAtomicNum()