unit test for solute GAV with resonance structures

A unit test is added to check that the solute data are estimated
correctly using the GAV for the species with multiple resonance
structures. For the species with resonance structures, the
estimated solute data / solvation energy should match those estimated
for the first item in the species's molecule list.

rmgpy/data/solvationTest.py

@@ -120,6 +120,28 @@ def test_solute_generation(self):
             self.assertAlmostEqual(solute_data.L, L, places=2)
             self.assertAlmostEqual(solute_data.A, A, places=2)
 
+    def test_solute_with_resonance_structures(self):
+        """
+        Test we can estimate Abraham solute parameters correctly using group contributions
+        for the solute species with resonance structures.
+        """
+        smiles = "CC1=CC=CC=C1N"
+        species = Species(smiles=smiles)
+        species.generate_resonance_structures()
+        solute_data = self.database.get_solute_data(species)
+        solvent_data = self.database.get_solvent_data('water')
+        solvation_correction = self.database.get_solvation_correction(solute_data, solvent_data)
+        dGsolv_spc = solvation_correction.gibbs / 1000
+        for mol in species.molecule:
+            spc = Species(molecule=[mol])
+            solute_data = self.database.get_solute_data_from_groups(spc)
+            solvation_correction = self.database.get_solvation_correction(solute_data, solvent_data)
+            dGsolv_mol = solvation_correction.gibbs / 1000
+            if mol == species.molecule[0]:
+                self.assertEqual(dGsolv_spc, dGsolv_mol)
+            else:
+                self.assertNotAlmostEqual(dGsolv_spc, dGsolv_mol)
+
     def test_lone_pair_solute_generation(self):
         """Test we can obtain solute parameters via group additivity for a molecule with lone pairs"""
         molecule = Molecule().from_adjacency_list(