✨ add to_pyg_data method

  This data class is almost same as `torch_geometric.data.Data

  <https://pytorch-geometric.readthedocs.io/en/latest/modules/data.html#torch_geometric.data.Data>`

  in Pytorch Geometric.

  in PyTorch Geometric.

  Attributes

  ----------

  node_features : np.ndarray

    Node feature matrix with shape [num_nodes, num_node_features]

  edge_index : np.ndarray

  edge_index : np.ndarray, dtype int

    Graph connectivity in COO format with shape [2, num_edges]

  targets : np.ndarray

    Graph or node targets with arbitrary shape

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

  def to_pyg_data(self):

    """"Convert to Pytorch Geometric data class"""

    """"Convert to PyTorch Geometric data class"""

    try:

      import torch

      from torch_geometric.data import Data

  Attributes

  ----------

  graph_index : np.ndarray

  graph_index : np.ndarray, dtype int

    This vector indicates which graph the node belongs with shape [num_nodes,]

  """

        edge_features=batch_edge_features,

        graph_features=batch_graph_features,

    )

    @staticmethod

    def to_pyg_data(molecule_graphs: Iterable[MoleculeGraphData]):

      """"Convert to PyTorch Geometric Batch class

      Parameters

      ----------

      molecule_graphs : Iterable[MoleculeGraphData]

        List of MoleculeGraphData

      """

      try:

        from torch_geometric.data import Batch

      except ModuleNotFoundError:

        raise ValueError(

            "This class requires PyTorch Geometric to be installed.")

      data_list = [mol_graph.to_pyg_data() for mol_graph in molecule_graphs]

      return Batch.from_data_list(data_list=data_list)