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2025_03_4 (Q1 2025) Release

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@greglandrum greglandrum released this 30 Jun 11:18
· 18 commits to Release_2025_03 since this release

Release_2025.03.4

(Changes relative to Release_2025.03.3)

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)

Michael Blakey, David Cosgrove, Andrew Dalke, Tad Hurst, Brian Kelley, Mark Mackey, Ricardo Rodriguez, Caleb Thomas, Paolo Tosco, dickson-nvidia, jasondbiggs, paconius

New Features and Enhancements:

  • Bump maeparser to 1.3.3 (fixes #8525)
    (github pull #8580 from ricrogz)
  • Cpp enumerate stereoisomers
    (github pull #8563 from DavidACosgrove)
  • CIP labeler: attempt to resolve "easy" stereo centers first
    (github pull #8582 from ricrogz)
  • Allow creation of bond-only stereogroups from Python
    (github issue #8584 from paconius)
  • Make assignCIPLabels Ctrl+c interruptable
    (github pull #8589 from ricrogz)
  • Expose the onlyWedgeFlags parameter to SWIG ClearSingleBondDirFlags
    (github pull #8600 from ptosco)

Documentation:

  • MolFromHELM() supports RNA/DNA too
    (github issue #3087 from adalke)

Bug Fixes:

  • Multithreaded mol reader can hang when not iterating through the whole file
    (github issue #8284 from bp-kelley)
  • MolFromSmiles and MolFromSmarts accept strings containing invalid characters if they start with a valid character
    (github issue #8471 from jasondbiggs)
  • Issue reading .mae files
    (github issue #8525 from mark-mackey-cresset)
  • allow nested parentheses in tokens #8553
    (github pull #8553 from tadhurst-cdd)
  • Segmentation fault in AllChem.EmbedMolecule()
    (github issue #8559 from calebthomas259)
  • Fixes the problems with wiggly bonds and EnumerateStereoisomers from #8506
    (github pull #8598 from greglandrum)
  • Fixed out of bounds vector access in GetGeodesicMatrix
    (github pull #8601 from ndickson-nvidia)

Cleanup work:

  • Small cleanups of the xyz2mol code
    (github pull #8567 from greglandrum)
  • Small cleanups of the MMFF94 code
    (github pull #8593 from greglandrum)