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Finalize naming convertor - #474

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comcon1 merged 6 commits into
NMRLipids:mainfrom
comcon1:finalize-c-naming-convertor
Mar 3, 2026
Merged

Finalize naming convertor#474
comcon1 merged 6 commits into
NMRLipids:mainfrom
comcon1:finalize-c-naming-convertor

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@comcon1

@comcon1 comcon1 commented Mar 2, 2026

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  1. Add plain C renumberer
  2. Registry becomes list-of-pairs, so that we can register few renaming functors for one fragment
  3. Functors don't raise. They just return the same if they don't see the pattern.
  4. Introduce sorting via natsort

📚 Documentation preview 📚: https://databank--474.org.readthedocs.build/

comcon1 added 5 commits March 2, 2026 15:45
(cherry picked from commit 9673550bfbfc06e00b16490e19ce0d5ba28488ec)
… to one key. Remove raises. functors just don't modify if they don't match.
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comcon1 requested a review from mdondrup March 2, 2026 16:07

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This PR significantly improves the completeness and naming of atoms in OP data. Reduces the number of problems upon import of all systems from >200 to 6 (coming from SAPI25: NMRLipids/BilayerData#330 ). Also, now features proper naming (including alpha/beta) for plots.

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comcon1 merged commit 3271937 into NMRLipids:main Mar 3, 2026
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2 participants