selkamand / selkamand/structures
Automatically test accuracy of symmetry element annotations
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- Dominant language
- R
- Stars
- 1
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- 0
- PR merge metrics
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Description
If you annotate a molecule with a C2 proper rotation axis we should have a function 'validate symmetry axis' which rotates the molecule around the proper rotation axis and check if its truly symmetric.
We could compute a score representing the distance from true symmetry.
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
Start by locating the code that represents molecules, symmetry annotations, and proper rotation axes. Read how rotations are currently applied, then determine how a validation function could compare the rotated molecule with the original and report a symmetry-distance score. Done means an annotated C2 axis can be checked and the resulting accuracy score is exposed.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- r
- Domain
- data
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Quiet
- Clarity
- Mostly clear
- Newbie friendliness
- 45/100