OpenFreeEnergy / OpenFreeEnergy/openfe
Expand MD protocol (and by consequence other protocols) to support multiple ProteinComponent entries
Open
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
Currently only supports one. Long term we should look at how we could stitch up multiple ProteinComponents for system building.
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 locating the MD protocol and the handling of ProteinComponent entries, then trace how related protocols build systems. Confirm the current single-entry assumption and identify the behavior needed for multiple entries; done means MD and affected protocols support that system-building workflow.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100