diff --git a/arc/reaction_test.py b/arc/reaction_test.py index 4fe83e6adf..0380cf875b 100644 --- a/arc/reaction_test.py +++ b/arc/reaction_test.py @@ -1651,6 +1651,11 @@ def test_get_atom_map(self): ARCSpecies(label="p2", smiles="F"), ARCSpecies(label="p3", smiles="O=C=O")]) rxn.determine_family(rmg_database=self.rmgdb) + + print("$"*45) + print(self.rmgdb.kinetics.families) + print("$"*45) + if not rxn.family: # reaction family not found for some reason. rxn.family = self.rmgdb.kinetics.families["XY_elimination_hydroxyl"] atom_map = rxn.atom_map