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Published January 10, 2020 | Version Release_2019_09_3
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rdkit/rdkit: 2019_09_3 (Q3 2019) Release

Authors/Creators

  • 1. Vernalis Research
  • 2. @schrodinger
  • 3. IBM Research
  • 4. RKN
  • 5. MPI of Molecular Physiology (Dortmund)
  • 6. Kyushu Institute of Technology
  • 7. CozChemIx Limited
  • 8. NuMat Technologies

Description

Release_2019.09.3

(Changes relative to Release_2019.09.2)

Acknowledgements:

Marcel Baltruschat, Brian Kelley, Matt Swain, Paolo Tosco, 'hjuinj'

Bug Fixes:
  • Mol rendering within DataFrames in a Jupyter Notebook is broken with Pandas 0.25.1 (github #2673 from mrcblt)
  • MSVC compile error: MolHash scoped enum cannot be redeclared as unscoped (github #2752 from mcs07)
  • Using SetBoundsMat significantly slows down conformer generation process. (github #2800 from hjuinj)
  • Remove confId from *FFOptimizeMoleculeConfs Python docs (github #2805 from ptosco)
  • RDKit segfaults in MMFFOptimizeMoleculeConfs() (github #2820 from ptosco)
  • Trusted Smiles holder doesn't handle ring queries (github #2830 from bp-kelley)
  • Fix windows substructure crash (github #2836 from greglandrum)
  • Fix YAeHMOP build (github #2838 from ptosco)
  • testGithub2245 in testPickers.cpp occasionally fails (github #2839 from ptosco)
  • add define for RDK_USE_BOOST_SERIALIZATION (github #2859 from greglandrum)
  • fix start/end atoms when wedging bonds (github #2861 from greglandrum)
  • Fixes the size of the reduced charge matrix from eHT calculations (github #2864 from greglandrum)

Files

rdkit/rdkit-Release_2019_09_3.zip

Files (62.1 MB)

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Additional details

Related works

Is supplement to
https://github.com/rdkit/rdkit/tree/Release_2019_09_3 (URL)