Esempi in Python per breadth_first_search_mask

Esempio n. 1

File: bfs.py Progetto: 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)

Esempio n. 2

File: bfs.py Progetto: dualword/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)

Esempio n. 3

File: bfs.py Progetto: 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)

Esempio n. 4

File: bfs.py Progetto: dualword/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)