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_bfs_5(self): mol = helium.Molecule() SMILES.read('C1CCC(CC)CC1', mol) atomMask = [True] * mol.numAtoms() atomMask[0] = False visitor = helium.BFSDebugVisitor() helium.breadth_first_search_mask(mol, mol.atom(5), visitor, atomMask) self.compare_file('bfs5.log', visitor.output)
def test_bfs_3(self): mol = helium.Molecule() SMILES.read('C1CCC(CC)CC1', mol) atomMask = [True] * mol.numAtoms() atomMask[4] = False atomMask[5] = False bondMask = [True] * mol.numBonds() bondMask[3] = False bondMask[4] = False bondMask[5] = False visitor = helium.BFSDebugVisitor() helium.breadth_first_search_mask(mol, visitor, atomMask, bondMask) self.compare_file('bfs3.log', visitor.output)