OpenFreeEnergy / OpenFreeEnergy/openfe
cycle closure in OpenFE
Open
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 332
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
Schrodinger's FEP+ improves the accuracy of RBFE calculations by performing cycle closure calculations.
Is it possible to do the same thing with OpenFE?
I think LOMAP is close to that, but is it possible to automatically perform error correction after RBFE calculation?
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 reviewing OpenFE's existing RBFE workflow and the LOMAP functionality mentioned in the issue. Determine the scope and acceptance criteria for automated cycle-closure error correction; the payload names no files, entry points, or tests to run.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100