def testCreateAndConnectAtom(self):
"""
Tests createAndConnectAtom method
"""
adjlist1 = """
1 *1 C u0 {2,S}
2 *2 C u0 {1,S}
"""
answer1 = """
1 *1 C u0 {2,S} {3,B}
2 *2 C u0 {1,S}
3 Cb u0 {1,B}
"""
group1 = Group().fromAdjacencyList(adjlist1)
answer1 = Group().fromAdjacencyList(answer1)
atom1 = group1.getLabeledAtom("*1")
newAtom = group1.createAndConnectAtom(atomtypes = ["Cb"], connectingAtom = atom1, bondOrders = ["B"])
self.assertTrue(group1.isIsomorphic(answer1))
answer2 = """
1 *1 C u0 {2,S} {3,[S,D]}
2 *2 C u0 {1,S}
3 [Cs,Cd] u0 {1,[S,D]}
"""
#Test that wildcards work alright
group2 = Group().fromAdjacencyList(adjlist1)
answer2 = Group().fromAdjacencyList(answer2)
atom1 = group2.getLabeledAtom("*1")
newAtom = group2.createAndConnectAtom(atomtypes = ["Cs", "Cd"], connectingAtom = atom1, bondOrders = ["S","D"])
self.assertTrue(group2.isIsomorphic(answer2))
def testCreateAndConnectAtom(self):
"""
Tests createAndConnectAtom method
"""
adjlist1 = """
1 *1 C u0 {2,S}
2 *2 C u0 {1,S}
"""
answer1 = """
1 *1 C u0 {2,S} {3,B}
2 *2 C u0 {1,S}
3 Cb u0 {1,B}
"""
group1 = Group().fromAdjacencyList(adjlist1)
answer1 = Group().fromAdjacencyList(answer1)
atom1 = group1.getLabeledAtom("*1")
newAtom = group1.createAndConnectAtom(atomtypes=["Cb"],
connectingAtom=atom1,
bondOrders=["B"])
self.assertTrue(group1.isIsomorphic(answer1))
answer2 = """
1 *1 C u0 {2,S} {3,[S,D]}
2 *2 C u0 {1,S}
3 [Cs,Cd] u0 {1,[S,D]}
"""
#Test that wildcards work alright
group2 = Group().fromAdjacencyList(adjlist1)
answer2 = Group().fromAdjacencyList(answer2)
atom1 = group2.getLabeledAtom("*1")
newAtom = group2.createAndConnectAtom(atomtypes=["Cs", "Cd"],
connectingAtom=atom1,
bondOrders=["S", "D"])
self.assertTrue(group2.isIsomorphic(answer2))
