Revert "fixes openfe OpenFreeEnergy#278"

This reverts commit 812b7be.
hmacdope · Apr 27, 2023 · 11c777e · 11c777e
1 parent a0744ca
commit 11c777e
Showing 1 changed file with 1 addition and 6 deletions.
diff --git a/gufe/components/smallmoleculecomponent.py b/gufe/components/smallmoleculecomponent.py
@@ -175,13 +175,8 @@ def _from_sdf_supplier(cls, supp):
     def to_openff(self):
         """OpenFF Toolkit representation of this molecule"""
         from openff.toolkit.topology import Molecule as OFFMolecule
-        m = self.to_rdkit()
 
-        # see openfe #278 / openff tk #1563
-        Chem.Kekulize(m)
-        Chem.SetAromaticity(m, Chem.AromaticityModel.AROMATICITY_MDL)
-
-        m = OFFMolecule(m, allow_undefined_stereo=True)
+        m = OFFMolecule(self._rdkit, allow_undefined_stereo=True)
         m.name = self.name
 
         return m