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Published April 25, 2022 | Version Release_2022_03_2
Software Open

rdkit/rdkit: 2022_03_2 (Q1 2022) Release

Creators

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

Description

Release_2022.03.2

(Changes relative to Release_2022.03.1)

Acknowledgements

David Cosgrove, Aleš Erjavec, Mosè Giordano, Sreya Gogineni, Ricardo Rodriguez-Schmidt, David W.H. Swenson, Paolo Tosco, Rachel Walker, 'GLPG-GT'

Bug Fixes:
  • Image Generation: Highlighting looks off when bondLineWidth is increased for PNG generation (github #5122 from rachelnwalker)
  • RDKit crashes on CIP label calculation (github #5142 from ricrogz)
  • Modified the JS tests to comply with older nodejs versions (github #5148 from ptosco)
  • Presence of exocyclic S/D, S/A or D/A query bonds prevents benzene from being recognized as aromatic (github #5152 from rachelnwalker)
  • Very small fix to avoid an AttributeError (github #5163 from ptosco)
  • issue with V3000 SD files containing enhanced stereochemistry information (github #5165 from GLPG-GT)
  • Draw.MolToQPixmap raises a TypeError with Python 3.10 (github #5166 from ales-erjavec)
  • Multiple calls to BlockLogs() permanently disable logging (github #5172 from ricrogz)
  • Check architecture of the target system to optimise popcnt (github #5182 from giordano)
  • More consistently check for WIN32 instead of MSVC in CMake files (github #5183 from giordano)
  • Atom indices inside double bond (github #5185 from DavidACosgrove)
  • Bug in IPython display after setting a molecule property (github #5192 from dwhswenson)
  • Zero & coordinate bonds are being taken into account for chirality (github #5196 from ricrogz)
  • FindPotentialStereo does not clean stereoflags from atoms which cannot be stereocenters (github #5200 from greglandrum)
  • Fixes array overflow in FMCS code (github #5205 from ricrogz)
  • PeriodicTable initialization is not thread safe (github #5207 from ricrogz)
  • Fix use of not thread safe function localtime() (github #5211 from ricrogz)

Files

rdkit/rdkit-Release_2022_03_2.zip

Files (80.4 MB)

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md5:62b32eac13721c5fc05e2b8091523a3b
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Additional details

Related works

Is supplement to
https://github.com/rdkit/rdkit/tree/Release_2022_03_2 (URL)