espaloma.graphs.utils.read_heterogeneous_graph.relationship_indices_from_offmol

espaloma.graphs.utils.read_heterogeneous_graph.relationship_indices_from_offmol(offmol: openff.toolkit.topology.molecule.Molecule) → Dict[str, torch.Tensor][source]

Construct a dictionary that maps node names (like “n2”) to torch tensors of indices

Notes

introduces 2x redundant indices (including (d,c,b,a) for every (a,b,c,d)) for compatibility with later processing