AlchemicalNetwork

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

Methods

connected_subgraphs	Return a generator of all connected subgraphs of the alchemical network.
from_graphml	Currently not implemented
to_graphml	Currently not implemented

Attributes

edges	Network edges as a frozenset of Transformation instances.
graph	A networkx representation of the AlchemicalNetwork
name	Optional identifier for the network.
nodes	Network nodes as a frozenset of ChemicalSystem instances.

connected_subgraphs() → Generator[Self, None, None]

Return a generator of all connected subgraphs of the alchemical network.

property edges: frozenset[Transformation]

Network edges as a frozenset of Transformation instances.

classmethod from_graphml(str) → Self

Currently not implemented

property graph: networkx.MultiDiGraph

A networkx representation of the AlchemicalNetwork

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

property name: str | None

Optional identifier for the network.

property nodes: frozenset[ChemicalSystem]

Network nodes as a frozenset of ChemicalSystem instances.

to_graphml() → str

Currently not implemented