Adds a unit test to confirm that S#S is not formed by the lone pair m…

…ultiple bond resonance pathways
ReactionMechanismGenerator · Oct 9, 2019 · f61752e · f61752e
1 parent 27a0392
commit f61752e
Showing 1 changed file with 8 additions and 0 deletions.
diff --git a/rmgpy/molecule/resonanceTest.py b/rmgpy/molecule/resonanceTest.py
@@ -1419,3 +1419,11 @@ def test_surface_o(self):
 1 X u0 p0 c0 {2,D}
 2 O u0 p2 c0 {1,D}"""))
         self.assertEquals(len(mol_list), 1)
+
+    def test_sulfur_triple_bond(self):
+        """
+        Test the prevention of S#S formation through the find_lone_pair_multiplebond_paths and 
+        find_adj_lone_pair_multiple_bond_delocalization_paths 
+        """
+        mol_list = generate_resonance_structures(Molecule(smiles="S1SSS1"), filter_structures=False)
+        self.assertEqual(len(mol_list), 10)