OpenFreeEnergy / OpenFreeEnergy/openfe
Validate ABFE benchmarks on host-guest systems
Open
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
Several of the SAMPL sets have ligands with net charges. We should benchmark our net charge support on them.
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 identifying the SAMPL host-guest benchmark sets that contain net-charged ligands and locating the existing ABFE benchmark entry points and validation data. Run the current host-guest benchmarks, extend coverage to the relevant charged systems, and confirm that net charge support is validated by the resulting benchmark outputs.
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
- Mostly clear
- Newbie friendliness
- 45/100