Skip to content

Add AtomMappingScorer class #624

@atravitz

Description

@atravitz

Is your feature request related to a problem? Please describe.
AtomMappingScorer is implemented and used in Industry Benchmarks, konnektor, kartograf, and ruler: https://github.com/search?q=org%3AOpenFreeEnergy%20atommappingscorer&type=code

Describe the solution you'd like
This class should probably live in gufe, as expressed in #346. Though I believe we can add AtomMappingScorer before digging into the other items in PR#346.

Describe alternatives you've considered
We could define AtomMappingScorer directly in konnektor, but that's more code duplication.

Metadata

Metadata

Assignees

No one assigned

    Labels

    No labels
    No labels

    Type

    No type

    Projects

    Status

    No status

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions