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2022_09_4 (Q3 2022) Release
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@greglandrum greglandrum released this 16 Jan 14:43
· 42 commits to Release_2022_09 since this release
Release_2022_09_4
5845280

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)
Assets 2