espaloma.graphs.graph.Graph

class espaloma.graphs.graph.Graph(mol=None, homograph=None, heterograph=None)

Bases: espaloma.graphs.graph.BaseGraph

A unified graph object that support translation to and from message-passing graphs and MM factor graph.

save(path)

Save graph to file.

load(path)

Load a graph from path.

Note

This object provides access to popular attributes of homograph and heterograph.

This object also provides access to ndata and edata from the heterograph.

Examples

>>> g0 = esp.Graph("C")
>>> g1 = esp.Graph(Molecule.from_smiles("C"))
>>> assert g0 == g1

__init__(mol=None, homograph=None, heterograph=None)

Methods

__init__([mol, homograph, heterograph])
get_heterograph_from_graph_and_mol(graph, mol)
get_homograph_from_mol(mol)
load(path)
save(path)

Attributes

edata
ndata
nodes