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Published January 16, 2023 | Version Release_2022_09_4
Software Open

rdkit/rdkit: 2022_09_4 (Q3 2022) Release

Authors/Creators

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

Description

Release_2022.09.4

(Changes relative to Release_2022.09.3)

Acknowledgements

Jason Biggs, Jacob Bloom, David Cosgrove, Eloy Félix, Peter Gedeck, Emanuele Guidotti, Gareth Jones, Maria Kadukova, Brian Kelley, Chris Kuenneth, Lucas Morin, Dan Nealschneider, Ricardo Rodriguez-Schmidt. Vincent F. Scalfani, Georgi Stoychev, Paolo Tosco, Patrick Walters, josh-collaborationspharma

Bug Fixes:
  • MolFromMol2File: O.co2 atom type correctness check ignores phosphate groups (github #3246 from chmnk)
  • Segfault with coordgen v3.0.0 (github #4845 from lucasmorin222)
    • Update CoordGen version (github pull #5927 from jasondbiggs)
  • ChemicalReactionToRxnBlock ignores separateAgents if forceV3000 is true (github #5785 from jacobbloom)
  • Properties with new lines can create invalid SDFiles (github #5827 from bp-kelley)
  • Allow building PgSQL RPM and DEB packages (github #5836 from ptosco)
  • Explicit valence check fails for certain SMILES (github #5849 from josh-collaborationspharma)
  • Set emsdk path for freetype in emscripten builds (github #5857 from ptosco)
  • DrawMorganBit fails by default (github #5863 from eguidotti)
  • Fix #5810 in V2000 mol files. (github #5864 from eloyfelix)
  • Chemical drawings should be automatically enabled on Colab (github #5868 from kuelumbus)
  • use enhanced stereo when uniquifying in SimpleEnum (github #5874 from greglandrum)
  • Fix documentation example for KeyFromPropHolder (github #5886 from gedeck)
  • Allow unrecognized atom types when strictParsing=False (github #5891 from greglandrum)
  • DetermineBonds assigning methyl carbon as tetrahedral center (github #5894 from jasondbiggs)
  • numpy.float is no longer supported and causes exceptions (github #5895 from PatWalters)
  • moldraw2DTest1 failure when building on aarch64 (github #5899 from vfscalfani)
  • DetermineBondOrders running out of memory on medium-sized disconnected structure (github #5902 from jasondbiggs)
  • clear MDL Rgroup labels from core atoms when we aren't using them (github #5904 from greglandrum)
  • AvalonTools: Avoid that trailing garbage pollutes the fmemopen buffer (github #5928 from ptosco)
  • "not" queries in molfiles get inverted (github #5930 from d-b-w)
  • CalcTPSA() doesn't use options when caching (github #5941 from greglandrum)
  • Bad drawing of end points for dative bonds (github #5943 from DavidACosgrove)
  • Extremes of drawn ellipses not being calculated correctly. (github #5947 from DavidACosgrove)
  • Arrow heads of dative bonds are different sizes (github #5949 from DavidACosgrove)
  • Wrong bond endpoint when connecting to wedge bond in 2D image (github #5963 from stgeo)
  • Tiny change to get demo.html to load in legacy browsers (github #5964 from ptosco)
  • Drawing code should not generate kekulization errors (github #5974 from greglandrum)

Files

rdkit/rdkit-Release_2022_09_4.zip

Files (81.3 MB)

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Additional details

Related works

Is supplement to
https://github.com/rdkit/rdkit/tree/Release_2022_09_4 (URL)