def testInitialMapping(self):
mol1 = Molecule().fromSMILES("CCC")
mol2 = mol1.copy(True)
mol1.sortVertices()
mol2.sortVertices()
initMap = {mol1.vertices[0]: mol2.vertices[0], mol1.vertices[2]: mol2.vertices[2]}
self.assertTrue(self.vf3.isIsomorphic(mol1, mol2, initMap))
class TestVF2(unittest.TestCase):
"""
Contains unit tests of the methods for computing symmetry numbers for a
given Molecule object.
"""
def setUp(self):
self.vf2 = VF2()
self.mol = Molecule().fromSMILES("CC(=O)C[CH2]")
self.mol2 = self.mol.copy(deep=True)
def test_import_graph(self):
"""Test that we can add graphs to the object and that they are sorted"""
self.mol.sortVertices()
ordered_original_connectivity_order = [
getVertexConnectivityValue(atom) for atom in self.mol.atoms
]
self.vf2.graphA = self.mol
self.vf2.graphB = self.mol2
final_connectivity_order = [
getVertexConnectivityValue(atom) for atom in self.vf2.graphA.atoms
]
final_connectivity_order2 = [
getVertexConnectivityValue(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 getVertexConnectivityValue(
atom1) == getVertexConnectivityValue(atom2):
self.assertTrue(self.vf2.feasible(atom1, atom2))
else: # different connectivity values should return false
self.assertFalse(self.vf2.feasible(atom1, atom2))
class TestVF2(unittest.TestCase):
"""
Contains unit tests of the methods for computing symmetry numbers for a
given Molecule object.
"""
def setUp(self):
self.vf2 = VF2()
self.mol = Molecule().fromSMILES("CC(=O)C[CH2]")
self.mol2 = self.mol.copy(deep=True)
def test_import_graph(self):
"""Test that we can add graphs to the object and that they are sorted"""
self.mol.sortVertices()
ordered_original_connectivity_order = [getVertexConnectivityValue(atom) for atom in self.mol.atoms]
self.vf2.graphA = self.mol
self.vf2.graphB = self.mol2
final_connectivity_order = [getVertexConnectivityValue(atom) for atom in self.vf2.graphA.atoms]
final_connectivity_order2 = [getVertexConnectivityValue(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 getVertexConnectivityValue(atom1) == getVertexConnectivityValue(atom2):
self.assertTrue(self.vf2.feasible(atom1, atom2))
else: # different connectivity values should return false
self.assertFalse(self.vf2.feasible(atom1, atom2))
def test_clear_mapping(self):
"""Test that vertex mapping is cleared after isomorphism."""
self.vf2.isIsomorphic(self.mol, self.mol2, None)
for atom in self.mol.atoms:
self.assertIsNone(atom.mapping)
self.assertFalse(atom.terminal)
