def setUp(self):
# construct propenamine
self.atomC1 = Atom("C")
self.atomC2 = Atom("C")
self.atomC3 = Atom("C")
self.atomN = Atom("N")
self.atomO = Atom("O")
def setUp(self):
self.mol = molecule.Molecule()
self.atomC = Atom("C")
self.atomN = Atom("N")
self.atomN.add_connected(self.atomC)
self.atomO = Atom("O")
def test_match_atom_to_node(self):
result = (molecule_splitter._match_atom_to_node(
self.atomC1, ("ext-atom", ("atom", "C"), [("hydrogen", 4)])))
expected = (True, None)
self.assertEqual(result, expected)
self.atomC1.add_connected(Atom("Cl"))
self.atomC1.add_connected(Atom("Cl"))
result = (molecule_splitter._match_atom_to_node(
self.atomC1, ("ext-atom", ("atom", "C"), [("hydrogen", 2),
("halogen", "Cl", 2)])))
expected = (True, None)
self.assertEqual(result, expected)
def test_split2(self):
# construct cyclobutane
atomC = Atom("C")
atomC.add_connected(self.atomC1)
self.atomC1.add_connected(self.atomC2)
self.atomC2.add_connected(self.atomC3)
self.atomC3.add_connected(atomC)
mol = stub_mol([self.atomC1, atomC, self.atomC2, self.atomC3])
result = molecule_splitter.split(mol)
expected = {"CH2": 4}
self.assertEqual(result, expected)
def setUp(self):
self.atomC1 = Atom("C")
self.atomC2 = Atom("C")
self.atomC3 = Atom("C")
self.atomO = Atom("O")
self.atomN = Atom("N")
