diff --git a/rmgpy/data/solvationTest.py b/rmgpy/data/solvationTest.py index 01af783a33..31b0b0f605 100644 --- a/rmgpy/data/solvationTest.py +++ b/rmgpy/data/solvationTest.py @@ -100,7 +100,21 @@ def testLonePairSoluteGeneration(self): 3 H u0 p0 c0 {1,S} """) species = Species(molecule=[molecule]) - soluteData = self.database.getSoluteDataFromGroups(species) + soluteData = self.database.getSoluteDataFromGroups(species) + self.assertTrue(soluteData is not None) + + @work_in_progress + def testSoluteDataGenerationAmmonia(self): + "Test we can obtain solute parameters via group additivity for ammonia" + molecule=Molecule().fromAdjacencyList( +""" +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""") + species = Species(molecule=[molecule]) + soluteData = self.database.getSoluteDataFromGroups(species) self.assertTrue(soluteData is not None) def testRadicalandLonePairGeneration(self): @@ -117,7 +131,7 @@ def testRadicalandLonePairGeneration(self): 3 H u0 p0 c0 {2,S} """) species = Species(molecule=[molecule]) - soluteData = self.database.getSoluteDataFromGroups(species) + soluteData = self.database.getSoluteDataFromGroups(species) self.assertTrue(soluteData is not None) def testCorrectionGeneration(self):