From 2086718e1b71b8da229a17f97a3c4da7b6445f18 Mon Sep 17 00:00:00 2001 From: David Dotson Date: Tue, 21 Jan 2025 09:16:12 -0700 Subject: [PATCH] Add explicit hydrogens kwarg to OpenFF export in SmallMoleculeComponent --- gufe/components/smallmoleculecomponent.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/gufe/components/smallmoleculecomponent.py b/gufe/components/smallmoleculecomponent.py index 814c473b..6e46ff57 100644 --- a/gufe/components/smallmoleculecomponent.py +++ b/gufe/components/smallmoleculecomponent.py @@ -209,7 +209,10 @@ def to_openff(self): """ from openff.toolkit.topology import Molecule as OFFMolecule - m = OFFMolecule(self._rdkit, allow_undefined_stereo=True) + m = OFFMolecule(self._rdkit, + allow_undefined_stereo=True, + hydrogens_are_explicit=True + ) m.name = self.name return m