OpenFreeEnergy / OpenFreeEnergy/openfe
Make restraint objects `GufeTokenizable`
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 332
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
Is your feature request related to a problem? Please describe.
We identified in the SepTop PR that it would be much nicer to obtain the BoreschRestraintGeometry from the protocol result when inspecting the restraints, rather than a list of dictionaries.
Describe the solution you'd like
Making the restraint geometry objects inherit from GufeTokenizable would allow this.
Describe alternatives you've considered
Additional context
Contributor guide
First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
Start with BoreschRestraintGeometry and the protocol-result restraint inspection path, using the SepTop PR discussion for context. Confirm the expected tokenizable representation and that inspection exposes restraint geometry objects rather than lists of dictionaries.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Feature
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 45/100