Exemplo n.º 1
0
Arquivo: bfs.py Projeto: ahasgw/Helium
    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)
Exemplo n.º 2
0
    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)
Exemplo n.º 3
0
Arquivo: bfs.py Projeto: ahasgw/Helium
    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)
Exemplo n.º 4
0
    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)