def test_isomorphism__r(): mol = Molecule().from_adjacency_list(""" 1 C u0 p0 c0 """, saturate_h=True) gp = Group().from_adjacency_list(""" 1 R u0 p0 c0 """) assert_true(len(mol.find_subgraph_isomorphisms(gp)) > 0)
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)