Published August 29, 2025 | Version Release_2025_03_6
Software Open

rdkit/rdkit: 2025_03_6 (Q1 2025) Release

Creators

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

Description

Release_2025.03.6

(Changes relative to Release_2025.03.5)

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)

Jakub Adamczyk, Michael Cho, David Cosgrove, Hussein Faara, Tad Hurst, Eisuke Kawashima, Brian Kelley, Yakov Pechersky, Pat Riley, Ricardo Rodriguez, Paolo Tosco, jdavies-nurix, badisa

New Features and Enhancements:

  • Expose CDX support to FileParsers and ChemDraw to SWIG (github pull #8681 from bp-kelley)
  • Add the useRingTemplates option to generateDepictionMatching2DStructure (github pull #8688 from ricrogz)

Documentation:

  • rdkit.Chem.BRICS.BRICSBuild misses docstring (github issue #7215 from e-kwsm)
  • Fix documentation errors for rdShapeAlign (github pull #8685 from badisa)
  • document the way the 2D/3D flag in ctabs is handled (github pull #8722 from greglandrum)
  • Update documentation for rdShapeAlign.AlignMol opt_param (github pull #8724 from priley-vv)

Bug Fixes:

  • GETAWAY descriptors seem nondeterministic (github issue #7264 from j-adamczyk)
  • Reading molecule from block gives None with no warning -- likely due to Cannot normalize a zero length vector in atropisomer code (github issue #8602 from pechersky)
  • RegistrationHash produces 2 separate hashes for 2636640-50-9 depending on input (github issue #8654 from jdavies-nurix)
  • Incorrect canonicalization when generating CXSMILES without enhanced stereo (github issue #8655 from greglandrum)
  • Incorrect MolHash when generating CXSMILES without enhanced stereo (github issue #8656 from greglandrum)
  • Fix parse error messages for bad characters (github pull #8675 from whosayn)
  • DrawMoleculeWithHighlights doesn't use SetOffset (github issue #8679 from DavidACosgrove)
  • Fix build with Boost 1.89.0 (github pull #8694 from cho-m)
  • Fix drawing of very short arcs in lasso. (github pull #8706 from DavidACosgrove)
  • rdMolTransforms.CanonicalizeConformer inverts structure (github issue #8720 from DavidACosgrove)
  • Two small MinimalLib RGD bug fixes (github pull #8729 from ptosco)
  • Fixes a bug with bad H positions in output conformer (github pull #8731 from greglandrum)
  • patch a memory allocation problem in the pubchem shape code (github pull #8733 from greglandrum)

Files

rdkit/rdkit-Release_2025_03_6.zip

Files (85.6 MB)

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Additional details

Related works

Is supplement to
Software: https://github.com/rdkit/rdkit/tree/Release_2025_03_6 (URL)

Software

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