Loading deepchem/utils/molecule_graph.py +4 −4 Original line number Diff line number Diff line Loading @@ -10,7 +10,7 @@ class MoleculeGraphData(object): edge_index: Optional[np.ndarray] = None, edge_features: Optional[np.ndarray] = None, graph_features: Optional[np.ndarray] = None, y : Optional[np.ndarray] = None,): targets : Optional[np.ndarray] = None,): """ Parameters Loading @@ -23,7 +23,7 @@ class MoleculeGraphData(object): Edge feature matrix with shape [num_edges, num_edge_features] graph_features : np.ndarray, optional (default None) Graph feature vector with shape [num_graph_features,] y : np.ndarray, optional (default None) targets : np.ndarray, optional (default None) Graph or node targets with arbitrary shape """ super(MoleculeGraphData, self).__init__() Loading @@ -43,14 +43,14 @@ class MoleculeGraphData(object): same as the second dimension of edge_index.') if graph_features is not None and isinstance(graph_features, np.ndarray) is False: raise ValueError('graph_features must be np.ndarray or None.') if y is not None and isinstance(y, np.ndarray) is False: if targets is not None and isinstance(targets, np.ndarray) is False: raise ValueError('y must be np.ndarray or None.') self.node_features = node_features self.edge_index = edge_index self.edge_features = edge_features self.graph_features = graph_features self.y = y self.targets = targets self.num_nodes, self.num_node_features = None, None self.num_edges, self.num_edge_features = None, None if self.node_features is not None: Loading Loading
deepchem/utils/molecule_graph.py +4 −4 Original line number Diff line number Diff line Loading @@ -10,7 +10,7 @@ class MoleculeGraphData(object): edge_index: Optional[np.ndarray] = None, edge_features: Optional[np.ndarray] = None, graph_features: Optional[np.ndarray] = None, y : Optional[np.ndarray] = None,): targets : Optional[np.ndarray] = None,): """ Parameters Loading @@ -23,7 +23,7 @@ class MoleculeGraphData(object): Edge feature matrix with shape [num_edges, num_edge_features] graph_features : np.ndarray, optional (default None) Graph feature vector with shape [num_graph_features,] y : np.ndarray, optional (default None) targets : np.ndarray, optional (default None) Graph or node targets with arbitrary shape """ super(MoleculeGraphData, self).__init__() Loading @@ -43,14 +43,14 @@ class MoleculeGraphData(object): same as the second dimension of edge_index.') if graph_features is not None and isinstance(graph_features, np.ndarray) is False: raise ValueError('graph_features must be np.ndarray or None.') if y is not None and isinstance(y, np.ndarray) is False: if targets is not None and isinstance(targets, np.ndarray) is False: raise ValueError('y must be np.ndarray or None.') self.node_features = node_features self.edge_index = edge_index self.edge_features = edge_features self.graph_features = graph_features self.y = y self.targets = targets self.num_nodes, self.num_node_features = None, None self.num_edges, self.num_edge_features = None, None if self.node_features is not None: Loading
