Python is_single_fragment示例

示例#1

 def test_with_smiles(self, smiles, expected):
   mol = Chem.MolFromSmiles(smiles, sanitize=False)
   bt = smu_utils_lib.rdkit_molecule_to_bond_topology(mol)
   self.assertEqual(utilities.is_single_fragment(bt), expected)
   Chem.SanitizeMol(mol, Chem.rdmolops.SanitizeFlags.SANITIZE_ADJUSTHS)
   mol_h = Chem.AddHs(mol)
   bt_h = smu_utils_lib.rdkit_molecule_to_bond_topology(mol_h)
   self.assertEqual(utilities.is_single_fragment(bt_h), expected)

示例#2

  def test_single_fragment_3_atoms_0_bonds(self):
    bt = text_format.Parse(
        """ atoms: ATOM_C
    atoms: ATOM_C
    atoms: ATOM_C
""", dataset_pb2.BondTopology())
    self.assertFalse(utilities.is_single_fragment(bt))

示例#3

  def test_single_fragment_two_connected_atoms(self):
    bt = text_format.Parse(
        """ atoms: ATOM_C
    atoms: ATOM_C
    bonds {
      atom_a: 0
      atom_b: 1
      bond_type: BOND_SINGLE
    }
""", dataset_pb2.BondTopology())
    self.assertTrue(utilities.is_single_fragment(bt))

示例#4

  def test_single_fragment_4_atoms_3_bonds_no_ring(self):
    bt = text_format.Parse(
        """ atoms: ATOM_C
    atoms: ATOM_C
    atoms: ATOM_C
    atoms: ATOM_C
    bonds {
      atom_a: 0
      atom_b: 1
      bond_type: BOND_SINGLE
    }
    bonds {
      atom_a: 1
      atom_b: 2
      bond_type: BOND_SINGLE
    }
    bonds {
      atom_a: 2
      atom_b: 3
      bond_type: BOND_SINGLE
    }
""", dataset_pb2.BondTopology())
    self.assertTrue(utilities.is_single_fragment(bt))