OpenFreeEnergy / OpenFreeEnergy/openfe
Restraints: remove or update defaults for `find_boresch_restraint` and similar
Open
Nobody has claimed this yet.
priority:low
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
The restraints API is not user facing, so it might be better if we just didn't have defaullts and had the settings provide the necessary defaults.
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 by locating find_boresch_restraint and the similar restraint functions, then trace how their defaults relate to the settings. Clarify whether defaults should be removed or moved into settings; the work is done when the chosen behavior is consistent across the restraints API.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend-api-design
- Issue type
- Refactor
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 30/100