Added resonance paths tests

to lone pair <=> radical
and lone pair <=> multiple bond

Author: alongd

rmgpy/molecule/resonanceTest.py

@@ -48,6 +48,26 @@ def testOxime(self):
         self.assertEqual(len(molList), 3)
         self.assertTrue(any([any([atom.charge != 0 for atom in mol.vertices]) for mol in molList]))
 
+    def testN2H3(self):
+        """Test resonance structure generation for N[NH] radical
+        Tests lone pair <=> radical resonance involving nitrogen with two lone pairs,
+        as well as formation of double and triple bonds"""
+        molList = generateResonanceStructures(Molecule(SMILES="N[NH]"))
+        self.assertEqual(len(molList), 5)
+
+    def testHOS(self):
+        """Test resonance structure generation for O[S] radical
+        Tests lone pair <=> radical resonance involving sulfur and oxigen with just one lone pair,
+        as well as formation of a double bond"""
+        molList = generateResonanceStructures(Molecule(SMILES="O[S]"))
+        self.assertEqual(len(molList), 3)
+
+    def testHSO3(self):
+        """Test resonance structure generation for OS(=O)[O] radical
+        A very interesting case for resonance involving sulfur with many possible combinations"""
+        molList = generateResonanceStructures(Molecule(SMILES="OS(=O)[O]"))
+        self.assertEqual(len(molList), 21)
+
     def testAzide(self):
         """Test resonance structure generation for ethyl azide