From 11c777e62d2b950ede5c6fbf9491312a7448e129 Mon Sep 17 00:00:00 2001 From: richard gowers Date: Thu, 27 Apr 2023 12:15:01 +0100 Subject: [PATCH] Revert "fixes openfe #278" This reverts commit 812b7beb90da5d0547078a7ccd7254114287a9e0. --- gufe/components/smallmoleculecomponent.py | 7 +------ 1 file changed, 1 insertion(+), 6 deletions(-) diff --git a/gufe/components/smallmoleculecomponent.py b/gufe/components/smallmoleculecomponent.py index 4cdce660..560287b1 100644 --- 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