Published April 30, 2026 | Version Release_2026_03_2
Software Open

rdkit/rdkit: 2026_03_2 (Q1 2026) Release

Authors/Creators

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

Description

Release_2026.03.2

(Changes relative to Release_2026.03.1)

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, Arthur Chan, Paul Clarke, Brandon Cole, David Cosgrove, Hussein Faara, Eloy Félix, Brandon Novy, Yakov Pechersky, Ricardo Rodriguez, Chris Von Bargen, Rachel Walker, Nic Zonta

New Features and Enhancements:

  • Consider a function returning the data calculated by DrawMol::extractSGroupData() (github issue #7829 from ZontaNicola)
  • Legend position (github issue #9023 from PaulC61)
  • Speed-up tautomer canonicalization, no API changes (github pull #9134 from pechersky)
  • If templates match, skip ring number check (github pull #9217 from ZontaNicola)
  • Add some std::ranges support (github pull #9218 from greglandrum)
  • [bot] Update molecular templates header file (github pull #9234 from github-actions[bot])

Documentation:

  • Add more pyi patches, 2026-03 (github pull #9214 from pechersky)
  • mention AI tools in the contrib guidelines (github pull #9224 from greglandrum)

Bug Fixes:

  • Tautomer insensitive hash v2, E/Z and stereocenter-preservation (github pull #9128 from eloyfelix)
  • Misplaced parentheses in shape code (github pull #9222 from DavidACosgrove)
  • Incorrect UFF Inversion term gradient for P/As/Sb/Bi centers (github issue #9229 from scal444)
  • Make setDoubleBondNeighborDirections() more consistent (github pull #9239 from ricrogz)
  • Heap-use-after-free in RDKit cleanupStereoGroups via duplicate CXSMILES stereo group atom index (github issue #9259 from arthurscchan)

Cleanup work:

  • Cleanup/get atoms and bonds (github pull #9243 from greglandrum)

Files

rdkit/rdkit-Release_2026_03_2.zip

Files (86.3 MB)

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Additional details

Related works

Is supplement to
Software: https://github.com/rdkit/rdkit/tree/Release_2026_03_2 (URL)

Software

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