OpenFreeEnergy / OpenFreeEnergy/openfe
Protein RFE: Allow for mutating ProteinComponent in RFE protocol
Open
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
The current RFE protocol does not allow for mutating ProteinComponents.
The short thought here is that there's actually no reason why not, except that there were no ProteinComponentMapping (or whatever you want to call them).
The TODOs here are:
- Investigate suitability of RFE protocol (don't take me at my word)
- Check that the topology swapping tooling works
- Check that the HTF works
- Add relevant tests
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 investigating the RFE protocol and the existing topology swapping tooling and HTF. Confirm whether ProteinComponents are suitable for mutation, then identify and add the relevant tests; done means the suitability is established and the tests cover the supported behavior.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- bioinformatics
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100