selkamand / selkamand/structures
Identify Symmetrically Equivalent bonds
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- Dominant language
- R
- Stars
- 1
- Forks
- 0
- PR merge metrics
- No merged PRs in 30d
Description
Say you have a C3 symmetric molecule. If user selects 1 bond it would be nice to easily fetch 'symmetrically equivalent' bonds (e.g. in the other subunit).
We could achieve this by rotating a molecule about its symmetry axis and seeing if there is a bond connecting two of the equivalent elements in the exact same position.
Contributor guide
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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
No files, tests, or entry points are named. Start by surveying the R molecular-structure classes and any existing symmetry or bond APIs, then clarify the expected behavior for a selected bond in a C3-symmetric molecule; done should include a defined API and coverage for the equivalent-bond result.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- r
- Domain
- bioinformatics
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 30/100