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Published March 5, 2022 | Version Release_2021_09_5
Software Open

rdkit/rdkit: 2021_09_5 (Q3 2021) Release

Creators

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

Description

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)

Files

rdkit/rdkit-Release_2021_09_5.zip

Files (80.3 MB)

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Additional details

Related works

Is supplement to
https://github.com/rdkit/rdkit/tree/Release_2021_09_5 (URL)