def test_ptm_groups(atoms, edges, expected):
"""
Make sure PTM atoms are grouped correctly with appropriate anchors
"""
molecule = make_molecule(atoms, edges)
found = canmod.find_ptm_atoms(molecule)
assert expected == found
def test_identify_ptms(known_ptm_graphs, atoms, edges, expected):
"""
Make sure PTMs are identified correctly.
"""
molecule = make_molecule(atoms, edges)
ptms = canmod.find_ptm_atoms(molecule)
known_ptms = [(ptm_graph, nx.isomorphism.GraphMatcher(molecule, ptm_graph, node_match=canmod.ptm_node_matcher))
for ptm_graph in known_ptm_graphs]
found = canmod.identify_ptms(molecule, ptms, known_ptms)
found = [(ptm.name, match) for ptm, match in found]
assert found == expected