diff --git a/rmgpy/data/solvationTest.py b/rmgpy/data/solvationTest.py index 31b0b0f605..7984d3de82 100644 --- a/rmgpy/data/solvationTest.py +++ b/rmgpy/data/solvationTest.py @@ -116,7 +116,25 @@ def testSoluteDataGenerationAmmonia(self): species = Species(molecule=[molecule]) soluteData = self.database.getSoluteDataFromGroups(species) self.assertTrue(soluteData is not None) - + + def testSoluteDataGenerationAmide(self): + "Test that we can obtain solute parameters via group additivity for an amide" + molecule=Molecule().fromAdjacencyList( +""" +1 N u0 p1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 C u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {1,S} {5,D} {9,S} +5 O u0 p2 {4,D} +6 H u0 {3,S} +7 H u0 {3,S} +8 H u0 {3,S} +9 H u0 {4,S} +""") + species = Species(molecule=[molecule]) + soluteData = self.database.getSoluteDataFromGroups(species) + self.assertTrue(soluteData is not None) + def testRadicalandLonePairGeneration(self): """ Test we can obtain solute parameters via group additivity for a molecule with both lone