def test_multiplicity_mol_not_specified_mol_not_specified():
"""
Both multiplicities not set.
"""
mol = Molecule().from_adjacency_list("""
1 C u2 p0 c0
""", saturate_h=True)
mol2 = Molecule().from_adjacency_list("""
1 C u2 p0 c0
""", saturate_h=True)
assert_true(mol.is_isomorphic(mol2))
assert_true(len(mol.find_isomorphism(mol2)) > 0)
def test_multiplicity_mol_mol_identical_multiplicity():
"""
identical multiplicity for both molecules set by user.
"""
mol = Molecule().from_adjacency_list("""
multiplicity 3
1 C u2 p0 c0
""", saturate_h=True)
mol2 = Molecule().from_adjacency_list("""
multiplicity 3
1 C u2 p0 c0
""", saturate_h=True)
assert_true(mol.is_isomorphic(mol2))
assert_true(len(mol.find_isomorphism(mol2)) > 0)
def test_multiplicity_mol_mol_distinct_multiplicity():
"""
distinct multiplicity for both molecules set by user.
"""
mol = Molecule().from_adjacency_list("""
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}
""", saturate_h=True)
mol2 = Molecule().from_adjacency_list("""
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}
""", saturate_h=True)
assert_false(mol.is_isomorphic(mol2))
assert_false(len(mol.find_isomorphism(mol2)) > 0)
