🐛 small fix

    if self.node_features is not None:

      self.num_edge_features = self.edge_features.shape[1]

  def to_pyg_data(self, target):

  def to_pyg_data(self, target: np.ndarray):

    """Convert to PyTorch Geometric Data instance

    Parameters

from deepchem.feat.graph_data import GraphData

# FIXME: it is better to add this json to DeepChem AWS

ATOM_JSON_URL = 'https://raw.githubusercontent.com/txie-93/cgcnn/master/data/sample-regression/atom_init.json'

ATOM_INIT_JSON_URL = 'https://raw.githubusercontent.com/txie-93/cgcnn/master/data/sample-regression/atom_init.json'

class CGCNNFeaturizer(MaterialStructureFeaturizer):

    # load atom_init.json

    data_dir = get_data_dir()

    download_url(ATOM_JSON_URL, data_dir)

    download_url(ATOM_INIT_JSON_URL, data_dir)

    atom_init_json_path = os.path.join(data_dir, 'atom_init.json')

    with open(atom_init_json_path, 'r') as f:

      atom_init_json = json.load(f)

      edge_distances.extend([site[1] for site in neighbor])

    edge_idx = np.array([src_idx, dest_idx], dtype=np.int)

    edge_distances = np.asarray(edge_distances)

    edge_distances = np.array(edge_distances, dtype=np.float)

    edge_features = self._gaussian_filter(edge_distances)

    return edge_idx, edge_features