Tests: Test generating conformers w/o RDKit FF energies for some

ReactionMechanismGenerator · Aug 16, 2023 · a29cab1 · a29cab1
1 parent f7c4336
commit a29cab1
Showing 1 changed file with 7 additions and 0 deletions.
diff --git a/arc/species/conformers_test.py b/arc/species/conformers_test.py
@@ -2596,6 +2596,13 @@ def test_cheat_sheet(self):
         cheat_mol2 = Molecule(smiles='C')
         self.assertIsNone(conformers.cheat_sheet([cheat_mol2]))
 
+    def test_conformers_with_xyz_wo_energy(self):
+        """Test that ARC can generate conformers even if RDKit cannot compute FF energies (but can suggest xyz)."""
+        smiles = '[O]OOC=CC#CCO'
+        mol = Molecule(smiles=smiles)
+        confs = conformers.generate_conformers(mol_list=[mol], label='spc_1')
+        self.assertGreater(len(confs), 0)
+
 
 if __name__ == '__main__':
     unittest.main(testRunner=unittest.TextTestRunner(verbosity=2))