Commit fdd970ea authored by VIGNESHinZONE's avatar VIGNESHinZONE
Browse files

Fixing mypy & Flake8

parent 198fc0bb

deepchem/utils/rdkit_utils.py

+2 −1
Original line number Diff line number Diff line
@@ -628,7 +628,8 @@ def compute_ring_normal(mol, ring_indices): 
  return normal





def compute_all_pairs_shortest_path(mol) -> Dict[Tuple[int], Tuple[int]]:

def compute_all_pairs_shortest_path(

    mol) -> Dict[Tuple[int, int], Tuple[int, int]]:

  """Computes the All pair shortest between every pair of nodes

  in terms of Rdkit Atom indexes.

deepchem/utils/test/test_molecule_feature_utils.py

+0 −10
Original line number Diff line number Diff line
@@ -142,16 +142,6 @@ class TestGraphConvUtils(unittest.TestCase): 
    one_hot = get_atom_total_degree_one_hot(atoms[3])

    assert one_hot == [0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0]



  def test_get_atom_total_degree_one_hot(self):

    atoms = self.mol.GetAtoms()

    assert atoms[0].GetSymbol() == "C"

    one_hot = get_atom_total_degree_one_hot(atoms[0])

    assert one_hot == [0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0]



    assert atoms[3].GetSymbol() == "O"

    one_hot = get_atom_total_degree_one_hot(atoms[3])

    assert one_hot == [0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0]



  def test_get_atom_implicit_valence_one_hot(self):

    atoms = self.mol.GetAtoms()

    assert atoms[0].GetSymbol() == "C"

CRA Git | Maintained and supported by SUSTech CRA and CCSE