OpenFreeEnergy / OpenFreeEnergy/openfe
Verify protonation states after system building
Open
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
We should double check that we retain the right protonation states after system creation - probably need to add some tests to check this.
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
The issue does not name files, tests, or an entry point. Start by locating the system-creation workflow and its existing tests, then determine how protonation states are represented before and after building. Done means tests demonstrate that the expected protonation states are retained after system creation.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend, testing
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 35/100