diff --git a/absolv/setup.py b/absolv/setup.py index 0edfc01..7fb0f6e 100644 --- a/absolv/setup.py +++ b/absolv/setup.py @@ -36,7 +36,7 @@ def _approximate_box_size_by_density( """ molecules = { - smiles: openff.toolkit.Molecule.from_smiles(smiles) + smiles: openff.toolkit.Molecule.from_smiles(smiles, allow_undefined_stereo=True) for smiles in {smiles for smiles, _ in components} } @@ -102,9 +102,13 @@ def _molecule_from_smiles(smiles: str) -> openff.toolkit.Molecule: """Create a molecule from a SMILES string.""" try: - molecule = openff.toolkit.Molecule.from_mapped_smiles(smiles) + molecule = openff.toolkit.Molecule.from_mapped_smiles( + smiles, allow_undefined_stereo=True + ) except (openff.toolkit.utils.exceptions.SmilesParsingError, ValueError): - molecule = openff.toolkit.Molecule.from_smiles(smiles) + molecule = openff.toolkit.Molecule.from_smiles( + smiles, allow_undefined_stereo=True + ) return molecule