def test_bfs_4(self):
mol = helium.Molecule()
SMILES.read('C1CCC(CC)CC1', mol)
visitor = helium.BFSDebugVisitor()
helium.breadth_first_search(mol, mol.atom(5), visitor)
self.compare_file('bfs4.log', visitor.output)
def test_closure_recorder_visitor(self):
mol = helium.Molecule()
SMILES.read('C1CCCCC1', mol)
visitor = helium.BFSClosureRecorderVisitor()
helium.breadth_first_search(mol, visitor)
self.assertListEqual([3], visitor.back_bonds)
def test_custom_visitor(self):
mol = helium.Molecule()
SMILES.read('C1CCC(CC)CC1', mol)
visitor = BFSTestVisitor()
helium.breadth_first_search(mol, visitor)
self.compare_file('bfs1.log', visitor.output)
def test_atom_order_visitor(self):
mol = helium.Molecule()
SMILES.read('CCC', mol)
visitor = helium.BFSAtomOrderVisitor()
helium.breadth_first_search(mol, visitor)
self.assertListEqual([0, 1, 2], visitor.atoms)
def test_bond_order_visitor(self):
mol = helium.Molecule()
SMILES.read('CCC', mol)
visitor = helium.BFSBondOrderVisitor()
helium.breadth_first_search(mol, visitor)
self.assertListEqual([0, 1], visitor.bonds)
def test_bfs_4(self):
mol = helium.Molecule()
SMILES.read('C1CCC(CC)CC1', mol)
visitor = helium.BFSDebugVisitor()
helium.breadth_first_search(mol, mol.atom(5), visitor)
self.compare_file('bfs4.log', visitor.output)
def test_custom_visitor(self):
mol = helium.Molecule()
SMILES.read('C1CCC(CC)CC1', mol)
visitor = BFSTestVisitor()
helium.breadth_first_search(mol, visitor)
self.compare_file('bfs1.log', visitor.output)
def test_closure_recorder_visitor(self):
mol = helium.Molecule()
SMILES.read('C1CCCCC1', mol)
visitor = helium.BFSClosureRecorderVisitor()
helium.breadth_first_search(mol, visitor)
self.assertListEqual([3], visitor.back_bonds)
def test_bond_order_visitor(self):
mol = helium.Molecule()
SMILES.read('CCC', mol)
visitor = helium.BFSBondOrderVisitor()
helium.breadth_first_search(mol, visitor)
self.assertListEqual([0, 1], visitor.bonds)
def test_atom_order_visitor(self):
mol = helium.Molecule()
SMILES.read('CCC', mol)
visitor = helium.BFSAtomOrderVisitor()
helium.breadth_first_search(mol, visitor)
self.assertListEqual([0, 1, 2], visitor.atoms)