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add backend guard for smiles generation
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IAlibay committed Sep 22, 2024
1 parent beed716 commit 7cd19c2
Showing 1 changed file with 4 additions and 1 deletion.
5 changes: 4 additions & 1 deletion src/pontibus/components/extended_solvent_component.py
Original file line number Diff line number Diff line change
Expand Up @@ -14,6 +14,7 @@
modify_dependencies,
)
from openff.units import unit
from openfe.utils import without_oechem_backend

from pontibus.utils.molecules import WATER

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"""
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,
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