OpenFreeEnergy / OpenFreeEnergy/openfe
Benchmarking of HFE simulations
Open
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
We have an HFE protocol, we should benchmark it and make some pretty plots.
Currently WIP:
- QA data from Mike needs to be analyzed
- Alchemiscale-generated runs of the freesolv subset is in progress (with the charge fix)
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 analyzing the QA data from Mike and the Alchemiscale-generated FreeSolv subset once the charge-fix runs finish. Produce benchmark results and plots for the HFE protocol, with the analysis and visualization work complete for both data sources.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- data-visualization, performance
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100