Made further changes

except:

  raise ImportError("Required Modules not found.")

class MATFeaturizer(MolecularFeaturizer):

  def __init__(

  def atom_features(self, atom, one_hot_formal_charge=True):

    attrib = []

    attrib += one_hot_encode(atom.getAtomicNum(),

    attrib += one_hot_encode(atom.getAtomicNumber(),

                             [5, 6, 7, 8, 9, 15, 16, 17, 35, 53, 999])

    attrib += one_hot_encode(len(atom.GetNeighbors()), [0, 1, 2, 3, 4, 5])

    attrib += one_hot_encode(atom.GetTotalNumHs(), [0, 1, 2, 3, 4])

    return np.array(attrib, dtype=np.float32)

  def _featurize(self, mol, add_dummy_node, one_hot_formal_charge):

    node_features = np.array(

        [atom_features(atom, one_hot_formal_charge) for atom in mol.getAtoms()])

  def _featurize(self, mol):

    node_features = np.array([

        atom_features(atom, self.one_hot_formal_charge)

        for atom in mol.getAtoms()

    ])

    adjacency_matrix = Chem.rdmolops.getAdjacencyMatrix(mol)

    distance_matrix = Chem.rdmolops.GetDistanceMatrix(mol)

    if add_dummy_node:

    if self.add_dummy_node:

      m = np.zeros((node_features.shape[0] + 1, node_features.shape[1] + 1))

      m[1:, 1:] = node_features

      m[0, 0] = 1.0