espaloma.graphs.utils.read_heterogeneous_graph

Build heterogeneous graph from homogeneous ones.

Functions

duplicate_index_ordering(indices)	For every (a,b,c,d) add a (d,c,b,a)
from_homogeneous_and_mol(g, offmol)	Build heterogeneous graph from homogeneous ones.
relationship_indices_from_offmol(offmol)	Construct a dictionary that maps node names (like "n2") to torch tensors of indices