OpenFreeEnergy / OpenFreeEnergy/openfe
[restraints] define restraints by componentA/B instead of host/guest
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- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
Follow up from #1043 - specifically a comment by @hannahbaumann on the usage of host/guest when it comes to defining a flatbottom distance restraint between two molecules (which doesn't make sense).
It may be best if we instead rename everything to be component A/B instead of host/guest. This might need more thought though, so let's aim to refactor things once #1043 is done?
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
Read issue #1043 and the referenced comment by @hannahbaumann first to understand the restraint terminology and the intended scope. Locate all host/guest definitions and uses for flatbottom distance restraints; done means the terminology consistently uses component A/B without leaving incompatible host/guest references.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Refactor
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 35/100