OpenFreeEnergy / OpenFreeEnergy/openfe
Benchmark ABFE net charges on HSP90 set
Open
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
The HSP90 fragment set has reasonably reproducible net charge transformations which we should benchmark.
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
No file, test, or entry point is named in the issue. Locate the HSP90 fragment set and the existing ABFE benchmarking workflow, then run the relevant benchmark and confirm that net charge transformations produce reproducible results.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- testing-qa
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Quiet
- Clarity
- Needs clarification
- Newbie friendliness
- 45/100