Compose a list of transforms into one. :param transforms: list of transforms :type transforms: list of callable
Normalize the target values in a sample. :param mean: mean of targets :type mean: dict of float :param std: standard deviation of targets :type std: dict of float
Shuffle the order of nodes and edges in a graph. :param shuffle_node: shuffle node order or not :type shuffle_node: bool, optional :param shuffle_edge: shuffle edge order or not :type shuffle_edge: bool, optional
VirtualNode(relation=None, weight=1, node_feature=None, edge_feature=None, **kwargs)¶
Add a virtual node and connect it with every node in the graph.
relation (int, optional) – relation of virtual edges. By default, use the maximal relation in the graph plus 1.
weight (int, optional) – weight of virtual edges
node_feature (array_like, optional) – feature of the virtual node
edge_feature (array_like, optional) – feature of virtual edges
kwargs – other attributes of the virtual node or virtual edges
Map atom types to their index in a vocabulary. Atom types that don’t present in the vocabulary are mapped to -1. :param atom_types: vocabulary of atom types :type atom_types: array_like
VirtualAtom(atom_type=None, bond_type=None, node_feature=None, edge_feature=None, **kwargs)¶
Add a virtual atom and connect it with every atom in the molecule. :param atom_type: type of the virtual atom :type atom_type: int, optional :param bond_type: type of the virtual bonds :type bond_type: int, optional :param node_feature: feature of the virtual atom :type node_feature: array_like, optional :param edge_feature: feature of virtual bonds :type edge_feature: array_like, optional :param kwargs: other attributes of the virtual atoms or virtual bonds