AlchemicalNetwork

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

Bases: GufeTokenizable

A network with all the information needed for a simulation campaign.

Nodes are ChemicalSystem instances and edges are Transformation instances.

Methods

from_graphml
to_graphml

Attributes

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

property edges: frozenset[Transformation]

Network edges as a frozenset of Transformation instances.

classmethod from_graphml(str)

property graph

property name: str | None

Optional identifier for the network.

property nodes: frozenset[ChemicalSystem]

Network nodes as a frozenset of ChemicalSystem instances.

to_graphml() → str