Published August 1, 2026 | Version Release_2026_03_5
Software Open

rdkit/rdkit: 2026_03_5 (Q1 2026) Release

Authors/Creators

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

Description

Release_2026.03.5

(Changes relative to Release_2026.03.4)

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)

Katharina Buchthal, Kerim Buyukakyuz, David Cosgrove, Peter Gedeck, Tad Hurst, Egor Lyfar, Niels Maeder, Vedran Miletić, Yakov Pechersky, Emily Rhodes Jake Robson-Tull, Ricardo Rodriguez, Pavel Tomanek, Paolo Tosco, Ivan Tubert-Brohman, m_holmer

New Features and Enhancements:

  • Add ROMol name accessors (github pull #9384 from i-tub)
  • Handle Data SGroups with no "fieldname" (github pull #9390 from tadhurst-cdd)
  • Validate coordinate map entries before distance geometry embedding (github pull #9420 from lyfar)

Documentation:

  • Add stub for rdGaussianShape docs. (github pull #9440 from DavidACosgrove)

Bug Fixes:

  • TautomerEnumerator.Canonicalize() raises pre-condition violation when SetRemoveBondStereo(False) on a molecule with atropisomer bond (github issue #9338 from pechersky)
  • CDXML reading doesn't retain Z/E bonds (github issue #9356 from pechersky)
  • RuntimeError while extracting a fragment from a molecule that cuts after an E/Z double bond (github issue #9368 from MalteHolmer)
  • Fix race in MinimalLib test_substruct_library JS test (github pull #9392 from emilyrrhodes)
  • Aromaticity perception in polycyclic conjugated system (github issue #9398 from nmaeder)
  • Inconsistent stereochemistry of ring-bonds in BoundsMatrixBuilder (github issue #9403 from kabu00002)
  • Inconsistent bounds for 1-4 distances of 6-membered rings (github issue #9404 from kabu00002)
  • RDKit 2026.03.4: testDistGeomHelpers fails (github issue #9406 from pavelToman)
  • Fix 64-bit fingerprint bit ID truncation in AdditionalOutput on 32-bit targets (github pull #9411 from gedeck)
  • Rascal FindMCES crash when time out reached and maxFragSeparation set (github issue #9418 from jrobsontull)
  • Out-of-bounds read in Mol2 bond parser due to incorrect bounds check (github issue #9421 from buyukakyuz)
  • Fix maeparser warning suppression with GCC (github pull #9429 from vedranmiletic)
  • fragmentOnBonds: enfore unique bondIndices on input (github pull #9430 from ptosco)
  • Guard the BCUT2D test with RDK_HAS_EIGEN3 (github pull #9432 from vedranmiletic)
  • rdGaussianShape throws exception with 2 LOBSTER compounds (github issue #9441 from DavidACosgrove)

Cleanup work:

  • Speedup testDGeomHelpers (github pull #9388 from nmaeder)
  • Removed redundant code (github pull #9389 from kabu00002)
  • Fix flaky DiversityPickerTests.test3. (github pull #9395 from emilyrrhodes)
  • some cleanups of the SimDivPickers tests (github pull #9397 from greglandrum)
  • make sure embedding runs in tests have RNG seeds set (github pull #9409 from greglandrum)
  • Refactoring, bug fixes, and cleanup of setTopolBounds() (github pull #9412 from greglandrum)
  • Fix leaks in 2 tests (github pull #9435 from ricrogz)

Files

rdkit/rdkit-Release_2026_03_5.zip

Files (86.6 MB)

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Additional details

Related works

Is supplement to
Software: https://github.com/rdkit/rdkit/tree/Release_2026_03_5 (URL)

Software

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