def test_isomorphism_sulfur_group_sulfur_molecule():
"""
Test isormophism check of a CS group vs. a sulfur containing molecule
"""
gp1 = Group().from_adjacency_list("""
1 S u0 {2,S} {3,S}
2 H u0 {1,S}
3 C u0 {1,S} {4,D}
4 S u0 {3,D}
""")
gp2 = Group().from_adjacency_list("""
1 S u0 {2,S} {3,S}
2 H u0 {1,S}
3 CS u0 {1,S} {4,D}
4 S u0 {3,D}
""")
mol = Molecule().from_adjacency_list("""
1 S 0 {2,S} {3,S}
2 H 0 {1,S}
3 C 0 {1,S} {4,D} {5,S}
4 S 0 {3,D}
5 H 0 {3,S}
""")
assert_true(mol.is_subgraph_isomorphic(gp1))
assert_true(mol.is_subgraph_isomorphic(gp2))
def test_isotope_subgraph_isomorphism_molecule_and_group():
"""
Checks that subgraph isomorphism works with enriched molecules and groups
"""
methanei = Molecule().from_adjacency_list("""
1 C u0 p0 c0 i13 {2,S} {3,S} {4,S} {5,S}
2 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {1,S}
""")
methane = Molecule().from_adjacency_list("""
1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {1,S}
""")
group_methane = Group().from_adjacency_list("""
1 C u0 {2,S} {3,S} {4,S} {5,S}
2 H u0 {1,S}
3 H u0 {1,S}
4 H u0 {1,S}
5 H u0 {1,S}
""")
assert_true(methanei.is_subgraph_isomorphic(group_methane))
assert_true(methane.is_subgraph_isomorphic(group_methane))
assert_false(methanei.is_isomorphic(methane))
def test_isomorphism_mol_group_not_identical():
"""
Testing multiplicities in mol and group that don't match
"""
mol = Molecule().from_adjacency_list("""
1 C u0 p0 c0
""", saturate_h=True)
gp = Group().from_adjacency_list("""
multiplicity [2]
1 R u0 p0 c0
""")
assert_false(mol.is_subgraph_isomorphic(gp))
assert_false(len(mol.find_subgraph_isomorphisms(gp)) > 0)