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2021_09_5 (Q3 2021) Release
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@greglandrum greglandrum released this 05 Mar 04:15
Release_2021_09_5
3521ea0

Release_2021.09.5

(Changes relative to Release_2021.09.4)

Acknowledgements

Kevin Burk, Niels Kristian Kjærgård Madsen, Dan Nealschneider, Steve Roughley,
Ricardo Rodriguez-Schmidt, Paolo Tosco, Kazuya Ujihara, Fabio Urbina, Riccardo
Vianello, Maciej Wójcikowski, yuri@FreeBSD

Bug Fixes:

  • GetSimilarityMapFromWeights changes behavior of parameter "colorMap" depending on whether the parameter "draw2d" is provided or not
    (github #4763 from FabioUrbina)
  • Missing dependency on RDKit::RingDecomposerLib_static in RDKit::GraphMol_static
    (github #4875 from nielskm)
  • cannot parse coordinate bonds from CXSMARTS
    (github #4878 from greglandrum)
  • update MD5 for the comicneue font
    (github #4885 from greglandrum)
  • fix some leaks in the SWIG wrappers
    (github #4916 from greglandrum)
  • Fix i-files for RDK_USE_BOOST_IOSTREAMS=OFF
    (github #4933 from kazuyaujihara)
  • Fails on i386: non-constant-expression cannot be narrowed from type 'unsigned int' to 'npy_intp' (aka 'int') in initializer list
    (github #4934 from yurivict)
  • Fix SWIG wrappers for C#
    (github #4935 from kazuyaujihara)
  • fix CMakeLists.txt extracting link line from python LDSHARED config var
    (github #4954 from rvianello)
  • add JavaGzStreamTests
    (github #4973 from kazuyaujihara)
  • Invalid SMARTS generated by MolToSmarts
    (github #4981 from nielskm)
  • Transform3D#SetRotation() around arbitrary axis scales coordinates
    (github #4995 from sroughley)
  • Bad handling of dummy atoms in the CIP assignment code
    (github #4996 from greglandrum)
  • Bad handling of fragments in CIP code
    (github #4998 from greglandrum)
  • Drawing query atoms containing an AND query raises an exception
    (github #5006 from ptosco)
  • Fix warning when generating coordinates for ZOBs
    (github #5011 from d-b-w)
  • Code in the docstring for FindMolChiralCenters() doesn't work
    (github #5014 from greglandrum)
  • Drop gist_qmol_ops in upgrade scripts in case it exists
    (github #5021 from mwojcikowski)
  • Remove extra newline from Kekulize error message.
    (github #5022 from xavierholt)
  • Neighboring Hs not taken into account in connectivity invariants
    (github #5036 from greglandrum)
  • To INCHI conversion leaks on kekulization failure
    (github #5057 from ricrogz)
Assets 2