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graphchem.data.MoleculeDataset

Bases: torch_geometric.data.Dataset

Source code in graphchem/data/structs.py 
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class MoleculeDataset(torch_geometric.data.Dataset):

    def __init__(self, graphs: List['MoleculeGraph']):
        """ MoleculeDataset object, extends torch_geometric.data.Dataset
        object; a torch_geometric-iterable dataset comprised of MoleculeGraph
        objects

        Args:
            graphs (List[MoleculeGraph]): list of molecule graphs
        """

        super(MoleculeDataset, self).__init__()
        self._graphs = graphs

    def len(self) -> int:
        """ torch_geometric.data.Dataset.len definition (required)

        Returns:
            int: number of molecule graphs
        """

        return len(self._graphs)

    def get(self, idx: int) -> 'MoleculeGraph':
        """ torch_geometric.data.Dataset.get definition (required)

        Args:
            idx (int): index of item

        Returns:
            MoleculeGraph: indexed item
        """

        return self._graphs[idx]

__init__(graphs)

MoleculeDataset object, extends torch_geometric.data.Dataset object; a torch_geometric-iterable dataset comprised of MoleculeGraph objects

Parameters:

Name Type Description Default
graphs List[MoleculeGraph]

list of molecule graphs

 required
Source code in graphchem/data/structs.py 
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def __init__(self, graphs: List['MoleculeGraph']):
    """ MoleculeDataset object, extends torch_geometric.data.Dataset
    object; a torch_geometric-iterable dataset comprised of MoleculeGraph
    objects

    Args:
        graphs (List[MoleculeGraph]): list of molecule graphs
    """

    super(MoleculeDataset, self).__init__()
    self._graphs = graphs

get(idx)

torch_geometric.data.Dataset.get definition (required)

Parameters:

Name Type Description Default
idx int

index of item

 required

Returns:

Name Type Description
MoleculeGraph MoleculeGraph

indexed item
Source code in graphchem/data/structs.py 
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def get(self, idx: int) -> 'MoleculeGraph':
    """ torch_geometric.data.Dataset.get definition (required)

    Args:
        idx (int): index of item

    Returns:
        MoleculeGraph: indexed item
    """

    return self._graphs[idx]

len()

torch_geometric.data.Dataset.len definition (required)

Returns:

Name Type Description
int int

number of molecule graphs
Source code in graphchem/data/structs.py 
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def len(self) -> int:
    """ torch_geometric.data.Dataset.len definition (required)

    Returns:
        int: number of molecule graphs
    """

    return len(self._graphs)