Skip to content

Add AlchemiscaleClient method for producing archival-quality extracts of AlchemicalNetworks and their existing results #246

@dotsdl

Description

@dotsdl

Since alchemiscale is an execution system for AlchemicalNetworks, not an archival system, we should provide a clear pathway for producing archival-quality extracts of AlchemicalNetworks and their existing results.

There are potentially many ways to accomplish this, but ideally the serialized form of an AlchemicalNetwork and its ProtocolDAGResults has the following properties:

  1. Can be easily consumed by analysis tools, such as cinnabar.
  2. Can be used as a starting point for tools used to define AlchemicalNetworks, so round-trippable into GufeTokenizables with at least the same library versions as those used to create them.
  3. Possible to usefully parse without any OpenFE tooling at all, even if not recommended.
  4. Suitable for archival and sharing on citable FAIR data repositories, such as Zenodo.

Some of the solution to this issue may make sense for inclusion in gufe, as this need is not necessarily specific to alchemiscale.

Metadata

Metadata

Assignees

Type

No type

Projects

Status

Sprint - In Review

Relationships

None yet

Development

No branches or pull requests

Issue actions