gufe.archival

Long-term storage of AlchemicalNetwork objects and their results

Classes

AlchemicalArchive(network, ...[, metadata, ...])

A data structure for long-term storage of AlchemicalNetwork objects and the ProtocolDAGResult objects associated with a network's Transformation.
class gufe.archival.AlchemicalArchive(network: AlchemicalNetwork, transformation_results: list[tuple[TransformationBase, list[ProtocolDAGResult]]], metadata: dict[str, Any] | None = None, version_gufe: str | None = None)

A data structure for long-term storage of AlchemicalNetwork objects and the ProtocolDAGResult objects associated with a network’s Transformation.

Parameters:

  • network – The AlchemicalNetwork being archived.

  • transformation_results – A list of result entries for Transformation objects in the provided AlchemicalNetwork. Each entry should have the form tuple[Transformation, list[ProtocolDAGResult]].

  • metadata – A dictionary that contains arbitrary metadata associated with the archive. This defaults to an empty dictionary.

  • version_gufe – The version of gufe that produced the archive. By default this will be set the version currently installed.

property network
property transformation_results
property metadata
property version_gufe