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swap carrier order in DoubleBondStereochemistry::create to satisfy bond alignment constraint#1226

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johnmay merged 5 commits intocdk:mainfrom
uli-f:doublebondstereochemistry-create-alignment-fix
Oct 16, 2025
Merged

swap carrier order in DoubleBondStereochemistry::create to satisfy bond alignment constraint#1226
johnmay merged 5 commits intocdk:mainfrom
uli-f:doublebondstereochemistry-create-alignment-fix

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@uli-f uli-f commented Sep 11, 2025

  • fix carrier consistency in DoubleBondStereochemistry::new
  • add tests for strict carrier swap behavior in DoubleBondStereochemistry::new
  • change DoubleBondStereochemistry::testMap_Map_Map to reflect changes in DoubleBondStereochemistry::create

…ts for strict carrier swap behavior in DoubleBondStereochemistry::create; change DoubleBondStereochemistry::testMap_Map_Map to reflect changes in DoubleBondStereochemistry::create
…to process carriers; move carrier swap logic from DoubleBondStereochemistry::create to overridden DoubleBondStereochemistry::processCarriers method
@Override
protected IBond[] processCarriers(IBond focus, IBond[] carriers) {
// Ensure that the constraint carrier[0] connected to focus.getBegin() is satisfied.
if (carriers[0].getOther(focus.getBegin()) == null) {
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carriers[0].contains(focus.getBegin())

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johnmay commented Sep 12, 2025

Looks good and simple fix but tests are complaining

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uli-f commented Sep 12, 2025

Looks good and simple fix but tests are complaining

Will have a look at failing tests now that we are happy with the approach.

…ment-fix

Some additional null checks and fix the test assertion now the order …
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uli-f commented Oct 16, 2025

@johnmay I've been pretty busy the last few weeks. Thanks for fixing this up, seems good to go now!

@johnmay johnmay merged commit 834d1eb into cdk:main Oct 16, 2025
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2 participants