def test_import_graph(self):
"""Test that we can add graphs to the object and that they are sorted"""
self.mol.sort_vertices()
ordered_original_connectivity_order = [
get_vertex_connectivity_value(atom) for atom in self.mol.atoms
]
self.vf2.graphA = self.mol
self.vf2.graphB = self.mol2
final_connectivity_order = [
get_vertex_connectivity_value(atom)
for atom in self.vf2.graphA.atoms
]
final_connectivity_order2 = [
get_vertex_connectivity_value(atom)
for atom in self.vf2.graphB.atoms
]
testing.assert_array_equal(final_connectivity_order,
final_connectivity_order2)
testing.assert_array_equal(final_connectivity_order,
ordered_original_connectivity_order)
def test_feasible(self):
"""
Test that feasibility returns correct values on highly functional molecule
`feasible` method isn't perfect in assigning values but it should do a good
job on highly functional values
"""
self.vf2.graphA = self.mol
self.vf2.graphB = self.mol2
for atom1 in self.vf2.graphA.atoms:
for atom2 in self.vf2.graphB.atoms:
# same connectivity values should result in `feasible` being true
if get_vertex_connectivity_value(atom1) == get_vertex_connectivity_value(atom2):
self.assertTrue(self.vf2.feasible(atom1, atom2))
else: # different connectivity values should return false
self.assertFalse(self.vf2.feasible(atom1, atom2))