diff --git a/cmiles/_cmiles_oe.py b/cmiles/_cmiles_oe.py index 2f1775f..62b9fe3 100755 --- a/cmiles/_cmiles_oe.py +++ b/cmiles/_cmiles_oe.py @@ -302,7 +302,7 @@ def get_map_ordered_geometry(molecule, atom_map): if not molecule.GetDimension() == 3: raise RuntimeError("Molecule must have 3D coordinates for generating a QCSchema molecule") - if isinstance(molecule, oechem.OEMolBase): + if isinstance(molecule, oechem.OEMol): if molecule.GetMaxConfIdx() != 1: raise Warning("The molecule must have at least and at most 1 conformation") @@ -359,6 +359,8 @@ def has_stereo_defined(molecule): # perceive stereochemistry oechem.OEPerceiveChiral(molecule) + oechem.OE3DToAtomStereo(molecule) + oechem.OE3DToBondStereo(molecule) unspec_chiral = False unspec_db = False