def test_dfs_3(self):
mol = helium.Molecule()
SMILES.read('C1CCC(CC)CC1', mol)
visitor = helium.DFSDebugVisitor()
helium.exhaustive_depth_first_search(mol, mol.atom(0), visitor)
self.compare_file('dfs3.log', visitor.output)
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_dfs_10(self):
mol = helium.Molecule()
SMILES.read('C(C)N', mol)
visitor = helium.DFSDebugVisitor()
helium.ordered_depth_first_search(mol, [0, 2, 1], visitor)
self.compare_file('dfs10.log', visitor.output)
def test_dfs_5(self):
mol = helium.Molecule()
SMILES.read('C1CCCCC1CC.CC', mol)
atomMask = [True] * mol.numAtoms()
atomMask[6] = False
atomMask[7] = False
visitor = helium.DFSDebugVisitor()
helium.depth_first_search_mask(mol, visitor, atomMask)
self.compare_file('dfs5.log', visitor.output)