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Published July 26, 2025 | Version Release_2025_03_5
Software Open

rdkit/rdkit: 2025_03_5 (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

Description

Release_2025.03.5

(Changes relative to Release_2025.03.4)

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)

Brian Cole, David Cosgrove, Maria Dolotova, Hussein Faara, Tad Hurst, Brian Kelley, Patrick Kunzmann, Paolo Tosco, Ricardo Rodriguez, Saul, dehaenw paconius,

New Features and Enhancements:

  • support clearPropertyCache() on ROMol and Atom (NOTE: This was in the release notes for Release_2025.03.3, but was not included in the release) (github issue #8241 from greglandrum)
  • Expose reading/writing PNG metadata to CFFI and MinimalLib (github pull #8381 from ptosco)
  • Add option to draw all CIP codes in DrawMol.cpp (github pull #8609 from paconius)
  • Update SMARTS parsing syntax error to include bad token position (github issue #8612 from whosayn)
  • ChemDraw Document and read/write support for the RDKit (github pull #8620 from bp-kelley)

Documentation:

  • rdRascalMCES module missing from Python API reference (github issue #8524 from padix-key)

Bug Fixes:

  • RDKit minilib loses stereochemistry when breaking molecules to fragments (github issue #8569 from MariaDolotova)
  • MolFromSmiles loses the information of "atom map number" property if cxsmiles is used (github issue #8586 from saultorre1995)
  • fix mrv parsing for Rgroups to make smiles work (github pull #8617 from tadhurst-cdd)
  • Scsr sgroup error (github pull #8623 from tadhurst-cdd)
  • ResonanceMolSupplier raises an error if Mol has no bonds (github issue #8638 from padix-key)
  • Mem fixes (github pull #8640 from ricrogz)
  • RascalMCES rapidly fills up memory on rdkit 2025.03 but not rdkit 2024.09 (github issue #8645 from dehaenw)
  • Enhanced stereo synthons break SynthonSpace.ReadTextFile (github issue #8650 from coleb)

Cleanup work:

  • Switch a bunch of C++ tests to use catch2 (github pull #8625 from greglandrum)

Files

rdkit/rdkit-Release_2025_03_5.zip

Files (85.6 MB)

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md5:adbf31f975055ac836059b7194bd8b4d
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Additional details

Related works

Is supplement to
Software: https://github.com/rdkit/rdkit/tree/Release_2025_03_5 (URL)

Software

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