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Published June 2, 2022 | Version Release_2022_03_3
Software Open

rdkit/rdkit: 2022_03_3 (Q1 2022) Release

Authors/Creators

  • 1. @schrodinger
  • 2. CozChemIx Limited
  • 3. Glysade LLC
  • 4. @vernalis
  • 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_2022.03.3

(Changes relative to Release_2022.03.2)

Acknowledgements

Andy Cai, David Cosgrove, JP Ebejer, Emanuele Guidotti, Per Johnsson, Gareth Jones, Brian Kelley, Ricardo Rodriguez-Schmidt, Paolo Tosco, Antonio Trande

Bug Fixes:
  • DrawMorganBit returns empty image for "isolated" fingerprints (github #4242 from eguidotti)
  • Fix for RGD dummy atom bug in RDKit::replaceCore (github #5154 from jones-gareth)
  • Standardization via RDKit breaks molecules (github #5169 from malteseunderdog)
  • Fix duplicate non thread safe check in VarianceDataForLabel (github #5212 from ricrogz)
  • RDKit::Utils::LocaleSwitcher is not thread safe (github #5214 from ricrogz)
  • Core with query atoms and no user definded attachment points may create poor decompostions (github #5222 from jones-gareth)
  • Fix qt build under VS2019 (github #5238 from ricrogz)
  • Precondition violation on chiral Atoms with zero order bonds (github #5239 from ricrogz)
  • pyForceFieldConstraints test failed (github #5252 from sagitter)
  • drawReaction() should not hit a PRECONDITION with prepareMolsBeforeDrawing=false (github #5259 from ptosco)
  • Atom annotations poorly placed on highlighted atoms (github #5269 from DavidACosgrove)
  • make the catch tests build faster (github #5284 from greglandrum)
  • rdMolDraw2D.PrepareMolForDrawing(None) causes segmentation fault (github #5298 from perjo)
  • make the logging tests more robust (github #5312 from greglandrum)
  • MolStandardize: uncharger failing in molecules with zwitterionic sulfone (github #5317 from greglandrum)
  • MolStandardize: some operations throwing on non-standardized molecules (github #5318 from greglandrum)
  • MolStandardize: cleanup() function not correctly reassigning stereochemistry (github #5320 from greglandrum)
  • MolFromMolBlock should correctly assign stereochemistry to 3D molecules (github #5327 from greglandrum)
  • assignChiralTypesFrom3D() ignores wiggly bonds (github #5328 from greglandrum)
  • Molzip segfaults instead of throwing an error when multiple bonds are formed to the same pairs of atoms (github #5334 from loluwot)

Files

rdkit/rdkit-Release_2022_03_3.zip

Files (80.4 MB)

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Additional details

Related works

Is supplement to
https://github.com/rdkit/rdkit/tree/Release_2022_03_3 (URL)