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Added an amide to solvation test.
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connie authored and bslakman committed Apr 1, 2015
1 parent 52e02a8 commit 1d14375
Showing 1 changed file with 19 additions and 1 deletion.
20 changes: 19 additions & 1 deletion rmgpy/data/solvationTest.py
Original file line number Diff line number Diff line change
Expand Up @@ -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
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