2022_03_3 (Q1 2022) Release

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)