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SEL: add sugar atom selection based on GLYCAM residue names #5209
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Adds a minimal sugar selection that matches common GLYCAM06 hexose residue names (Glc, Gal, Man). This mirrors existing residue-based selectors in the codebase and intentionally limits the initial scope to well-documented cases. Closes MDAnalysis#4790.
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Hello there first time contributor! Welcome to the MDAnalysis community! We ask that all contributors abide by our Code of Conduct and that first time contributors introduce themselves on GitHub Discussions so we can get to know you. You can learn more about participating here. Please also add yourself to package/AUTHORS as part of this PR.
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This is a draft PR for early feedback. The scope is intentionally minimal to establish the selector pattern before extending coverage. Happy to adjust naming, residue coverage or placement based on maintainer input. |
Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## develop #5209 +/- ##
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- Coverage 92.72% 92.72% -0.01%
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Files 180 180
Lines 22475 22483 +8
Branches 3190 3190
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+ Hits 20841 20848 +7
- Misses 1177 1178 +1
Partials 457 457 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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IAlibay
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I'm going to block this to ask for more information:
- You didn't answer/deleted the AI / LLM clause - did you use one for this work?
- What does this PR do that isn't implemented in the PR it supplements?
- Why should this PR supplement #4790?
- Please add tests before asking for feedback.
…t the sugar selector correctly includes GLYCAM hexoses, excludes non-sugar residues, and returns an empty selection when no sugars are present.
@IAlibay thanks for bringing this to my attention . I missed the earlier implementation when I started working on this. Before addressing the overlap, to answer the AI question clearly: I did not use an AI to generate the code or tests in this PR. The implementation and tests were written and validated manually by understanding the existing code base. Considered in relation to #4790, I think that it represents a comprehensive fix, especially with regard to residue representation, naming conventions supported and test data obtained from GLYCAM and PDB. The point of my posting was not to reproduce that excellent effort but rather to think about a simple implementation of a selector for the issue #4563 In light of all this overlap, this pr is not an attempt to replace or compete with what was done earlier. Instead, what actually happened was that this became a redundancy within the problem space which I realize isn't necessarily where I want my efforts spent, given what already exists. Well, I have now added the tests as requested, but in light of events, I’m completely happy to close this pr or rework it to support the existing implementation instead for example by helping with additional tests or follow-up refinements if that would be more useful to the project. |
What:
Add a sugar atom selection based on common GLYCAM residue names.
Why:
MDAnalysis currently provides residue-based selectors such as protein but lacks an equivalent selector for carbohydrates. This change adds a minimal, explicit sugar selector using well-documented GLYCAM06 residue names, without relying on heuristics or pattern matching.
Notes:
PR Checklist:
📚 Documentation preview 📚: https://mdanalysis--5209.org.readthedocs.build/en/5209/