diff --git a/src/pontibus/components/extended_solvent_component.py b/src/pontibus/components/extended_solvent_component.py index 12c4302..0e316a1 100644 --- a/src/pontibus/components/extended_solvent_component.py +++ b/src/pontibus/components/extended_solvent_component.py @@ -14,6 +14,7 @@ modify_dependencies, ) from openff.units import unit +from openfe.utils import without_oechem_backend from pontibus.utils.molecules import WATER @@ -63,7 +64,9 @@ def __init__( """ self._solvent_molecule = solvent_molecule - smiles = solvent_molecule.to_openff().to_smiles() + # RDKit and OpenEye make for different smiles + with without_oechem_backend(): + smiles = solvent_molecule.to_openff().to_smiles() super().__init__( smiles=smiles, positive_ion=positive_ion,