feat: prochiral labels use superscript and skip enantiotopic by default - #243
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Render pro-R/pro-S CH2 hydrogen labels as superscripts (']' prefix), matching
the skeleton numbering from applyFragmentLabels. By default only diastereotopic
hydrogens are labelled; setProchiralHydrogenLabels now takes
{ includeEnantiotopic } to also label enantiotopic ones (e.g. ethanol CH2).
Tests also assert the idCode of the molecule carrying the custom labels.
Assisted-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>
Codecov Report❌ Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #243 +/- ##
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+ Coverage 90.48% 90.50% +0.01%
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Files 94 94
Lines 2743 2758 +15
Branches 704 710 +6
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+ Hits 2482 2496 +14
- Misses 238 239 +1
Partials 23 23 ☔ View full report in Codecov by Harness. 🚀 New features to boost your workflow:
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openchemlib 9.24.0 fixes custom labels on hydrogens being dropped from the canonized idCode (Actelion/openchemlib#171), so the compact-copy helper is no longer needed to preserve the pro-R/pro-S labels. Inline moleculeWithH.getCanonizedIDCode(CANONIZER_ENCODE_ATOM_CUSTOM_LABELS) at the assertion sites, drop the getLabeledIDCode helper, and require openchemlib >=9.24.0. The direct call reorders atoms in place, so each idCode assertion now runs after the index-based snapshot in its test. Assisted-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>
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Render pro-R/pro-S CH2 hydrogen labels as superscripts (']' prefix), matching
the skeleton numbering from applyFragmentLabels. By default only diastereotopic
hydrogens are labelled; setProchiralHydrogenLabels now takes
{ includeEnantiotopic } to also label enantiotopic ones (e.g. ethanol CH2).
Tests also assert the idCode of the molecule carrying the custom labels.
Assisted-By: Claude Opus 4.8 (1M context) noreply@anthropic.com