def testAddImplicitAtomsFromAtomType(self):
"""
test Group.addImplicitAtomsFromAtomType() method
"""
#basic test adding oDouble
adjlist1 = """
1 *1 CO u0
"""
adjlist2 = """
1 *1 CO u0 {2,D}
2 O u0 {1,D}
"""
group1 = Group().fromAdjacencyList(adjlist1)
group2 = Group().fromAdjacencyList(adjlist2)
newGroup = group1.addImplicitAtomsFromAtomType()
self.assertTrue(group2.isIsomorphic(newGroup))
#testing the allDouble match (more complicated
adjlist3 = """
1 *1 Cdd u0
"""
adjlist4 = """
1 *1 Cdd u0 {2,D} {3,D}
2 C u0 {1,D}
3 C u0 {1,D}
"""
group3 = Group().fromAdjacencyList(adjlist3)
group4 = Group().fromAdjacencyList(adjlist4)
newGroup = group3.addImplicitAtomsFromAtomType()
self.assertTrue(group4.isIsomorphic(newGroup))
#test adding a triple bond
adjlist5 = """
1 *1 Ct u0
"""
adjlist6 = """
1 *1 Ct u0 {2,T}
2 C u0 {1,T}
"""
group5 = Group().fromAdjacencyList(adjlist5)
group6 = Group().fromAdjacencyList(adjlist6)
newGroup = group5.addImplicitAtomsFromAtomType()
self.assertTrue(group6.isIsomorphic(newGroup))
#test addition of lone pairs
adjlist7 = """
1 *1 N1d u0
"""
adjlist8 = """
1 *1 N1d u0 p2 {2,D}
2 C u0 {1,D}
"""
group7 = Group().fromAdjacencyList(adjlist7)
group8 = Group().fromAdjacencyList(adjlist8)
newGroup = group7.addImplicitAtomsFromAtomType()
self.assertTrue(group8.isIsomorphic(newGroup))
#test multiple implicit atoms at a time
adjlist9 = """
1 *1 Cd u0 {2,S}
2 Ct u0 {1,S}
"""
adjlist10 = """
1 *1 C u0 {2,S} {3,D}
2 Ct u0 {1,S} {4,T}
3 C u0 {1,D}
4 C u0 {2,T}
"""
group9 = Group().fromAdjacencyList(adjlist9)
group10 = Group().fromAdjacencyList(adjlist10)
newGroup = group9.addImplicitAtomsFromAtomType()
self.assertTrue(group10.isIsomorphic(newGroup))
def testAddImplicitAtomsFromAtomType(self):
"""
test Group.addImplicitAtomsFromAtomType() method
"""
#basic test adding oDouble
adjlist1 = """
1 *1 CO u0
"""
adjlist2 = """
1 *1 CO u0 {2,D}
2 O u0 {1,D}
"""
group1 = Group().fromAdjacencyList(adjlist1)
group2 = Group().fromAdjacencyList(adjlist2)
newGroup = group1.addImplicitAtomsFromAtomType()
self.assertTrue(group2.isIsomorphic(newGroup))
#testing the allDouble match (more complicated
adjlist3 = """
1 *1 Cdd u0
"""
adjlist4 = """
1 *1 Cdd u0 {2,D} {3,D}
2 C u0 {1,D}
3 C u0 {1,D}
"""
group3 = Group().fromAdjacencyList(adjlist3)
group4 = Group().fromAdjacencyList(adjlist4)
newGroup =group3.addImplicitAtomsFromAtomType()
self.assertTrue(group4.isIsomorphic(newGroup))
#test adding a triple bond
adjlist5 = """
1 *1 Ct u0
"""
adjlist6 = """
1 *1 Ct u0 {2,T}
2 C u0 {1,T}
"""
group5 = Group().fromAdjacencyList(adjlist5)
group6 = Group().fromAdjacencyList(adjlist6)
newGroup =group5.addImplicitAtomsFromAtomType()
self.assertTrue(group6.isIsomorphic(newGroup))
#test addition of lone pairs
adjlist7 = """
1 *1 N1d u0
"""
adjlist8 = """
1 *1 N1d u0 p2 {2,D}
2 C u0 {1,D}
"""
group7 = Group().fromAdjacencyList(adjlist7)
group8 = Group().fromAdjacencyList(adjlist8)
newGroup = group7.addImplicitAtomsFromAtomType()
self.assertTrue(group8.isIsomorphic(newGroup))
#test multiple implicit atoms at a time
adjlist9 = """
1 *1 Cd u0 {2,S}
2 Ct u0 {1,S}
"""
adjlist10 = """
1 *1 C u0 {2,S} {3,D}
2 Ct u0 {1,S} {4,T}
3 C u0 {1,D}
4 C u0 {2,T}
"""
group9 = Group().fromAdjacencyList(adjlist9)
group10 = Group().fromAdjacencyList(adjlist10)
newGroup =group9.addImplicitAtomsFromAtomType()
self.assertTrue(group10.isIsomorphic(newGroup))
