Published May 29, 2026 | Version Release_2026_03_3
Software Open

rdkit/rdkit: 2026_03_3 (Q1 2026) Release

Authors/Creators

  • 1. CozChemIx Limited
  • 2. Glysade LLC
  • 3. @schrodinger
  • 4. nil
  • 5. @DEShawResearch
  • 6. @treelinebio
  • 7. Google
  • 8. @merckgroup
  • 9. Schrodinger
  • 10. University of Alabama
  • 11. Wageningen University

Description

Release_2026.03.3

(Changes relative to Release_2026.03.2)

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)

Reza Bagheri Alashti, Marco Ballarotto, Kevin Boyd, David Cosgrove, Gareth Jones, Huw Jones, Steven Kearnes, Brian Kelley, Clay Moore, Dan Nealschneider, Emily Rhodes, Ricardo Rodriguez, Raul Sofia, Chris Von Bargen

New Features and Enhancements:

  • CIP labeller performance: Don't calculate auxiliary descriptors unnecessarily (github pull #9171 from d-b-w)
  • Add optional default value to Mol.GetProp() in Python (github issue #9241 from emilyrrhodes)
  • CIPLabeler performance: Store vector of bonds (github pull #9250 from d-b-w)
  • Pandastools improvements (github pull #9251 from marcobICR)
  • Add MMFF Property Getter functions to python interface (github issue #9253 from scal444)
  • [bot] Update molecular templates header file (github pull #9269 from github-actions[bot])
  • Adds some features to the C# SWIG wrappers (github pull #9274 from jones-gareth)
  • MolDrawOptions: Option for Uniform Bond Colour with Coloured Atom Labels (github issue #9282 from hdj-elixirsoftware)
  • add checked atom and bond iterators (github pull #9290 from greglandrum)
  • Adds MolToCDXMLBlock to FileParsers (github pull #9291 from bp-kelley)
  • add ability to block atoms/bonds from participating in tautomer zones (github pull #9297 from greglandrum)
  • Improve synthon substructure search performance ~20% (github pull #9305 from d-b-w)

Documentation:

  • Docs: fix CosineSimilarity formula and clarify similarity metric names in BitOps.h (github pull #9264 from rezabagher)

Bug Fixes:

  • Extended fix for #9101 (github pull #9255 from RaulSofia)
  • Segfault when calling MolToSmiles on submol (github issue #9270 from ricrogz)
  • DrawText::setFontScale Atom Font Scaling Issue (github issue #9280 from hdj-elixirsoftware)
  • PgSQL: preserve toolchain LDFLAGS on macOS (github pull #9285 from skearnes)
  • Build: tag dev-only install rules with COMPONENT dev (github pull #9287 from skearnes)
  • Build: tag rdkitpython install rules with COMPONENT python (github pull #9288 from skearnes)
  • Fix BFGS gradient-convergence denominator for negative energies (github pull #9298 from mooreneural)
  • Regression in layout of reaction drawings. (github issue #9301 from DavidACosgrove)

Cleanup work:

  • Refactor to stop using iterator definitions in types.h (github pull #9275 from ricrogz)
  • refactor: improve readability and maintainability of AAP similarity code (github pull #9277 from rezabagher)

Files

rdkit/rdkit-Release_2026_03_3.zip

Files (86.5 MB)

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Additional details

Related works

Is supplement to
Software: https://github.com/rdkit/rdkit/tree/Release_2026_03_3 (URL)

Software

Repository URL
https://github.com/rdkit/rdkit