gufe.network¶

Classes

AlchemicalNetwork([edges, nodes, name])

class gufe.network.AlchemicalNetwork(edges: Iterable[Transformation] | None = None, nodes: Iterable[ChemicalSystem] | None = None, name: str | None = None)¶

property graph: MultiDiGraph¶

A networkx representation of the AlchemicalNetwork

Nodes are represented as ChemicalSystem objects and directed edges are represented as Transformation objects

property edges: frozenset[Transformation]¶: Network edges as a frozenset of Transformation instances.

property nodes: frozenset[ChemicalSystem]¶: Network nodes as a frozenset of ChemicalSystem instances.

property name: str | None¶: Optional identifier for the network.

to_graphml() → str¶: Currently not implemented

classmethod from_graphml(str) → Self¶: Currently not implemented

connected_subgraphs() → Generator[Self, None, None]¶: Return a generator of all connected subgraphs of the alchemical network.