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Published November 10, 2023 | Version Release_2023_09_2
Software Open

rdkit/rdkit: 2023_09_2 (Q3 2023) Release

Creators

  • 1. CozChemIx Limited
  • 2. Glysade LLC
  • 3. @schrodinger
  • 4. @DEShawResearch
  • 5. IBM Research
  • 6. Merck KGaA
  • 7. University of Alabama
  • 8. @firmenich
  • 9. Schrödinger
  • 10. MPI of Molecular Physiology (Dortmund)
  • 11. The University of Tokyo

Description

Release_2023.09.2

(Changes relative to Release_2023.09.1)

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)

Tad Hurst, Gareth Jones, Dan Nealschneider, Ricardo Rodriguez-Schmidt, Paolo Tosco, Rachel Walker, Meng Wu, vslashg

New Features and Enhancements:

  • add maxRecursiveMatches to SubstructMatchParameters (github issue #6017 from greglandrum)
  • Removed some code duplication between Depictor.cpp and common.h (github pull #6799 from greglandrum)
  • Add support for writing chirality and stereo in MaeWriter (github pull #6810 from rachelnwalker)
  • Implement MinimalLib get_mcs() version that returns JSON (github pull #6812 from ptosco)
  • support generalized substructure search in the SubstructLibrary (github pull #6835 from greglandrum)
  • Support copying of GeneralizeQueryMolecules (github issue #6851 from greglandrum)

Bug Fixes:

  • CXSMILES: atom with labels should not also have dummyLabel property set (github issue #6309 from greglandrum)
  • Fixes for canonicalization, and stereochemistry (github pull #6743 from tadhurst-cdd)
  • MCS query incorrect when ringCompare=RingCompare.StrictRingFusion (github issue #6773 from d-b-w)
  • Fixes bug in get_sss_json() (github pull #6806 from ptosco)
  • SWIG builds failing on Windows (github pull #6808 from jones-gareth)
  • We should be able to run the tests without boost::iostreams (github issue #6818 from greglandrum)
  • Fix stereo bond corruption on RGD. (github pull #6832 from jones-gareth)
  • Fix unclosed resource in BuildFuncGroupHierarchy (github pull #6846 from ricrogz)
  • RGD: Fix doEnumeration true for cores that are not bundles (github pull #6857 from jones-gareth)
  • Fix build error when serialization is off. (github pull #6867 from vslashg)

Cleanup work:

  • Switch over to using pytest to run the python tests (github pull #5916 from greglandrum)
  • Redundant variablehasCoreDummies in R-group decomposition code (github issue #6779 from MarioAndWario)
  • remove the deprecated python implementation of MolStandardize (github pull #6819 from greglandrum)
  • Update CI, remove some warnings (github pull #6882 from greglandrum)

Files

rdkit/rdkit-Release_2023_09_2.zip

Files (82.1 MB)

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Additional details

Related works

Is supplement to
Software: https://github.com/rdkit/rdkit/tree/Release_2023_09_2 (URL)