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2022_09_5 (Q3 2022) Release
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@greglandrum greglandrum released this 23 Feb 15:42
Release_2022_09_5
723e05d

Release_2022.09.5

(Changes relative to Release_2022.09.4)

Important Note:

Due to a mistake Greg made while going through his release workflow, the
following bug fixes which were on the "fixed" list for the 2022.09.4 release
were not actually included in that release:

  • Allow building PgSQL RPM and DEB packages
    (github #5836 from ptosco)
  • Set emsdk path for freetype in emscripten builds
    (github #5857 from ptosco)
  • Fix #5810 in V2000 mol files.
    (github #5864 from eloyfelix)
  • 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)
  • 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)
  • Tiny change to get demo.html to load in legacy browsers
    (github #5964 from ptosco)

These fixes are all included in this release.

Acknowledgements

Christopher Von Bargen, Jonathan Bisson, shang chien, David Cosgrove, Iren Azra
Azra Coskun, Maria Kadukova, Brian Kelley, Chris Kuenneth, Dan Nealschneider,
Ricardo Rodriguez-Schmidt, Paolo Tosco, Franz Waibl, 'Derek', 'dangthatsright'

Bug Fixes:

  • Missing update path for postgreSQL from 3.8 to 4.2
    (github #5734 from Deltaus)
  • Chemical drawings should be automatically enabled on Colab
    (github #5868 from kuelumbus)
  • Adjust expected test results for newer freetype versions
    (github #5979 from greglandrum)
  • CanonicalRankAtomsInFragment example in the documentation is not reproducible
    (github #5986 from chmnk)
  • Exception in RegistrationHash for molecules with bad bond directions
    (github #5987 from d-b-w)
  • Updated the GetMolHash docstring for accuracy
    (github #5988 from irenazra)
  • Fix a problem with pickling molecules with more than 255 rings
    (github #5992 from greglandrum)
  • Support Python 3.11
    (github #5994 from greglandrum)
  • Incorrect disconnection of CC(=O)O[Mg]OC(=O)C
    (github #5997 from DavidACosgrove)
  • Remove and from C++ headers
    (github #6003 from d-b-w)
  • [PH3] incorrectly recognized as potential stereo center
    (github #6011 from greglandrum)
  • Potential nontetrahedral stereo is recognized when nontetrahedral stereo is disabled.
    (github #6012 from greglandrum)
  • MolEnumerator is not propagating query information to molecules
    (github #6014 from greglandrum)
  • Reactions do not propagate query information to products
    (github #6015 from greglandrum)
  • Error rendering to very small canvas
    (github #6025 from DavidACosgrove)
  • Bad double bond drawn for collinear atoms
    (github #6027 from DavidACosgrove)
  • Fix some minor leaks
    (github #6029 from ricrogz)
  • Cannot draw molecule which includes an atom with a [!#X] query (for any X)
    (github #6033 from ShangChien)
  • FragmentOnBonds may create unexpected radicals
    (github #6034 from ricrogz)
  • Calling MurckoScaffold on molecule causes bug in pickling
    (github #6036 from dangthatsright)
  • Bump maeparser and coordgen versions
    (github #6039 from ricrogz)
  • Issues with ACS1996 drawing mode on a small canvas
    (github #6041 from DavidACosgrove)
  • Cyclobutyl group in a macrocycle triggers a stereo center
    (github #6049 from cdvonbargen)
  • stereogroups not combined when parsing CXSMILES
    (github #6050 from greglandrum)
  • Regression in depicting molecules with MDL query atoms
    (github #6054 from ptosco)
  • Remove check for ring information from Atom::Match
    (github #6063 from fwaibl)
  • Correct docstring for minFontSize.
    (github #6066 from DavidACosgrove)
  • Disable POPCNT on M1
    (github #6081 from bjonnh-work)
  • Dummy atoms should not be considered to be metals for M and MH queries
    (github #6106 from greglandrum)
    Other pull requests:
  • Enable optional visualization of complex query atoms in a more compact form
    (github pull #6056 from ptosco)
  • Fixes #6049
    (github pull #6061 from greglandrum)
  • Fixes #6050
    (github pull #6071 from greglandrum)
  • Fixes #5986
    (github pull #6072 from greglandrum)
  • Properly check for boost::any in rdvalue_is
    (github pull #6086 from bp-kelley)
  • Fixes #6100
    (github pull #6105 from greglandrum)
  • Fixes #6106
    (github pull #6107 from greglandrum)
Assets 2