def test_dfs_4(self):
mol = helium.Molecule()
SMILES.read('C1CCCCC1CC.CC', mol)
visitor = helium.DFSDebugVisitor()
helium.depth_first_search(mol, visitor)
self.compare_file('dfs4.log', visitor.output)
def test_custom_visitor(self):
mol = helium.Molecule()
SMILES.read('C1CCC(CC)CC1', mol)
visitor = DFSTestVisitor()
helium.depth_first_search(mol, visitor)
self.compare_file('dfs2.log', visitor.output)
def test_bond_order_visitor(self):
mol = helium.Molecule()
SMILES.read('CCC', mol)
visitor = helium.DFSBondOrderVisitor()
helium.depth_first_search(mol, visitor)
self.assertListEqual([0, 1], visitor.bonds)
def test_closure_recorder_visitor(self):
mol = helium.Molecule()
SMILES.read('C1CCCCC1', mol)
visitor = helium.DFSClosureRecorderVisitor()
helium.depth_first_search(mol, visitor)
self.assertListEqual([5], visitor.back_bonds)
def test_atom_order_visitor(self):
mol = helium.Molecule()
SMILES.read('CCC', mol)
visitor = helium.DFSAtomOrderVisitor()
helium.depth_first_search(mol, visitor)
self.assertListEqual([0, 1, 2], visitor.atoms)
