OpenFreeEnergy / OpenFreeEnergy/openfe
RFE Protocol - disallow mappings instead on the fly fixing constrained bond mappings
Open
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
For v2.0 - we should consider just failing when a constrained bond is encountered and should be demapped.
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
The issue names no files, tests, or entry points. Start by locating the constrained-bond mapping and demapping logic, then review existing tests and the v2.0 requirements; done should mean the agreed behavior for constrained bonds is implemented and covered by tests.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- tooling
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 20/100