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_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)