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Added work in progress test for Ammonia.
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Wanted to test ammonia to see that lone pair saturation doesn't
saturate ammonia which is neutral.. However the R group for nitrogen
does not have data.
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connie committed Mar 31, 2015
1 parent e19a8aa commit e36f6d6
Showing 1 changed file with 16 additions and 2 deletions.
18 changes: 16 additions & 2 deletions rmgpy/data/solvationTest.py
Original file line number Diff line number Diff line change
Expand Up @@ -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):
Expand All @@ -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):
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