def testMultiplicity_mol_not_specified_mol_not_specified():
'''
Both multiplicities not set.
'''
mol = Molecule().fromAdjacencyList("""
1 C u2 p0 c0
""", saturateH=True)
mol2 = Molecule().fromAdjacencyList("""
1 C u2 p0 c0
""", saturateH=True)
assert_true(mol.isIsomorphic(mol2))
assert_true(len(mol.findIsomorphism(mol2)) > 0)
def testMultiplicity_mol_not_specified_mol_not_specified():
'''
Both multiplicities not set.
'''
mol = Molecule().fromAdjacencyList("""
1 C u2 p0 c0
""", saturateH=True)
mol2 = Molecule().fromAdjacencyList("""
1 C u2 p0 c0
""", saturateH=True)
assert_true(mol.isIsomorphic(mol2))
assert_true(len(mol.findIsomorphism(mol2)) > 0)
def testMultiplicity_mol_mol_identical_multiplicity():
'''
identical multiplicity for both molecules set by user.
'''
mol = Molecule().fromAdjacencyList("""
multiplicity 3
1 C u2 p0 c0
""", saturateH=True)
mol2 = Molecule().fromAdjacencyList("""
multiplicity 3
1 C u2 p0 c0
""", saturateH=True)
assert_true(mol.isIsomorphic(mol2))
assert_true(len(mol.findIsomorphism(mol2)) > 0)
def testMultiplicity_mol_mol_identical_multiplicity():
'''
identical multiplicity for both molecules set by user.
'''
mol = Molecule().fromAdjacencyList("""
multiplicity 3
1 C u2 p0 c0
""", saturateH=True)
mol2 = Molecule().fromAdjacencyList("""
multiplicity 3
1 C u2 p0 c0
""", saturateH=True)
assert_true(mol.isIsomorphic(mol2))
assert_true(len(mol.findIsomorphism(mol2)) > 0)
def testMultiplicity_mol_mol_distinct_multiplicity():
'''
distinct multiplicity for both molecules set by user.
'''
mol = Molecule().fromAdjacencyList("""
multiplicity 1
1 C u1 p0 c0 {2,S}
2 C u0 p0 c0 {1,S} {3,S}
3 C u1 p0 c0 {2,S}
""", saturateH=True)
mol2 = Molecule().fromAdjacencyList("""
multiplicity 3
1 C u1 p0 c0 {2,S}
2 C u0 p0 c0 {1,S} {3,S}
3 C u1 p0 c0 {2,S}
""", saturateH=True)
assert_false(mol.isIsomorphic(mol2))
assert_false(len(mol.findIsomorphism(mol2)) > 0)
def testMultiplicity_mol_mol_distinct_multiplicity():
'''
distinct multiplicity for both molecules set by user.
'''
mol = Molecule().fromAdjacencyList("""
multiplicity 1
1 C u1 p0 c0 {2,S}
2 C u0 p0 c0 {1,S} {3,S}
3 C u1 p0 c0 {2,S}
""", saturateH=True)
mol2 = Molecule().fromAdjacencyList("""
multiplicity 3
1 C u1 p0 c0 {2,S}
2 C u0 p0 c0 {1,S} {3,S}
3 C u1 p0 c0 {2,S}
""", saturateH=True)
assert_false(mol.isIsomorphic(mol2))
assert_false(len(mol.findIsomorphism(mol2)) > 0)
