OpenFreeEnergy / OpenFreeEnergy/openfe
restraints: add checks if there's a badly provided user-supplied restraint
Open
Nobody has claimed this yet.
priority:low
- Dominant language
- Python
- Stars
- 332
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
Currently in the find_boresch_restraint code, we just assume the user inputs are good, we may want to add some checks to warn users if they are no good.
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 the find_boresch_restraint function and trace how user-supplied restraints are currently accepted. Identify which invalid inputs need warnings and verify that badly provided restraints are reported rather than silently assumed valid.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 35/100