Release_2026.03.6

(Changes relative to Release_2026.03.5)

Acknowledgements

(Note: I'm no longer attempting to manually curate names. If you would like to see your contribution acknowledged with your name, please set your name in GitHub)

Kevin Boyd, Michael Cho, David Cosgrove, Mike DePaulo, Paul Emsley, Guillaume Godin, Niels Maeder, Vedran Miletić, younes ouzza, Ricardo Rodriguez, Wonseok Shin, Chris Von Bargen, Rachel Walker, Shin,

New Features and Enhancements:

• Synthon space shape search (github pull #9279 from DavidACosgrove)
• Speed-up BertzCT, no value changes (github pull #9447 from gratus907)
• change source of freetype in docker builds (github pull #9448 from greglandrum)
• Install header for SGroup data label API (github pull #9453 from cdvonbargen)
• support ignoreAtoms in RDKitFingerprintGenerators (github pull #9459 from greglandrum)
• ConfGen: Use a better estimate of 1-2 distances when we don't have UFF atom params (github pull #9465 from greglandrum)
• Reduce SMILES parser bond property staging (github pull #9476 from scal444)
• Reuse Hanoi scratch buffer in canonical ranking (github pull #9478 from scal444)
• Use insertion sort for canonical neighbors (github pull #9492 from scal444)
• Reduce comparisons and branches in bondholder compare (github pull #9497 from scal444)
• Cache isAtomConjugCand in markConjAtomBonds (github pull #9498 from scal444)
• Make checking in checked iterators stricter to avoid heap-use-after-free problems (github pull #9500 from ricrogz)

Documentation:

• Correct comment in Point::signedAngleTo. (github pull #9445 from DavidACosgrove)

Bug Fixes:

• make GaussianShape build without SimDivPickers on big-endian (github pull #9438 from mikedep333)
• Fix numpy dtype handling in the InfoTheory wrappers (github pull #9443 from gratus907)
• Three small bugs (github pull #9444 from vedranmiletic)
• Fixes for AI-found critical issues (github pull #9450 from ricrogz)
• Fixes for AI-found high impact issues (1/2) (github pull #9451 from ricrogz)
• Fixes for AI-found high impact issues (2/2) (github pull #9452 from ricrogz)
• fixes bug in RandomizeActivities when shuffle is false (github pull #9463 from greglandrum)
• CML Writer atom parity problem (github issue #9464 from pemsley)
• Fixes for AI-found medium impact issues (C++ code) (github pull #9466 from ricrogz)
• Change of behaviour in fragmentOnBonds between 2026.03.4 and master (github issue #9468 from DavidACosgrove)
• MMFF Minimization fails to parametrize cyclophosphazene (github issue #9473 from scal444)
• support building with boost 1.92.0 (github pull #9494 from cho-m)
• Fix bug with basic substructure highlighting in the IPythonConsole code (github pull #9495 from greglandrum)
• Fix maeparser includes declaration (github pull #9496 from ricrogz)
• ROMol Move Constructor Leaks (github issue #9504 from scal444)
• CIPLabeler: backport "recent" fixes from https://github.com/SiMolecule/centres (github pull #9516 from ricrogz)
• Fix/erronous return in ff contributions (github pull #9523 from nmaeder)
• Fix build issue with TBB in debug builds (github pull #9532 from ricrogz)

Cleanup work:

• Address some "unused-but-set" warnings (github pull #9439 from ricrogz)
• Fix harmless test issues found by ASAN (github pull #9506 from scal444)
• Enable numpy's "modern" API (github pull #9510 from ricrogz)
• CIPLabeler: remove the PairList integer mechanism (github pull #9515 from ricrogz)