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2023_09_6 (Q3 2023) Release
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@greglandrum greglandrum released this 07 Mar 12:40
Release_2023_09_6
1b051b5

Release_2023.09.6

(Changes relative to Release_2023.09.6)

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)

Armin Ariamajd, Chris Von Bargen, Théophile Gaudin, Gareth Jones, Brian Kelley,
David Lounsbrough, Paolo Tosco, Ricardo Rodriguez-Schmidt, Riccardo Vianello,
Rachel Walker, sitanshubhunia, nbehrnd,

New Features and Enhancements:

  • Copy stereo and substance groups during insertMol
    (github issue #7064 from cdvonbargen)
  • Make addStereoAnnotation public
    (github issue #7140 from cdvonbargen)
  • Improve output of debugMol
    (github pull #7172 from greglandrum)
  • update cookbook, draw molecule with atom indices
    (github pull #7173 from nbehrnd)
  • Update MinimalLib Dockerfiles
    (github pull #7182 from ptosco)
  • Don't reset computed properties if already empty
    (github pull #7188 from rachelnwalker)
  • Add some ExplicitBitVect operations to Swig
    (github pull #7204 from jones-gareth)

Bug Fixes:

  • Chemical reactions with radicals cannot be pickled and unpickled.
    (github issue #5890 from sitanshubhunia)
  • Stereo Annotation Appears Incorrect
    (github issue #7157 from lounsbrough)
  • Adding missing headers in ReactionParser.h
    (github pull #7163 from tgaudin)
  • fix: add PandasTools support for pandas 2.2
    (github pull #7165 from AAriam)
  • Fix leaking Bonds on unmatched ring closures
    (github pull #7178 from ricrogz)
  • Fix Uncharger applying to already neutralized perhalic groups
    (github pull #7211 from rvianello)
Assets 2