Add explicit hydrogens kwarg to OpenFF export in SmallMoleculeComponent

OpenFreeEnergy · Jan 21, 2025 · 2086718 · 2086718
1 parent d472237
commit 2086718
Showing 1 changed file with 4 additions and 1 deletion.
diff --git 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