Software Open Access

rdkit/rdkit: 2019_09_2 (Q3 2019) Release

Greg Landrum; Paolo Tosco; Brian Kelley; sriniker; gedeck; NadineSchneider; Riccardo Vianello; Ric; Andrew Dalke; Brian Cole; AlexanderSavelyev; Samo Turk; Matt Swain; Dan N; Alain Vaucher; Maciej Wójcikowski; Eisuke Kawashima; Axel Pahl; JP; Francois Berenger; strets123; JLVarjo; Noel O'Boyle; David Cosgrove; Patrick Fuller; Jan Holst Jensen; Gianluca Sforna; DoliathGavid; Karl Leswing; Jeff van Santen

Release_2019.09.2

(Changes relative to Release_2019.09.1)

Acknowledgements:

Stephen Kearnes, Brian Kelley, Maxim Koltsov, Luan Carvalho Martins, Kevin Ryan, Paolo Tosco

Bug Fixes:
  • Removed RDKIT_SIMDIVPICKERS_EXPORT (github #2740 from ptosco)
  • enable building RDKitRingDecomposerLib.dll under Windows (github #2742 from ptosco)
  • Do a windows DLL build as part of the Azure DevOps setup (github #2743 from greglandrum)
  • Fix data race in sascorer.py (github #2744 from skearnes)
  • Uncharger not properly setting explicit/implicit H count (github #2749 from greglandrum)
  • Molecules whose Y size is very small won't display as SVG (github #2762 from ptosco)
  • Make the cartridge tests work with PostgreSQL 12 (github #2767 from greglandrum)
  • Salt stripper should consider bond matches as well as atom matches (github #2768 from greglandrum)
  • Bismuth should count as an early element (github #2775 from greglandrum)
  • addHs() fails on atoms with "bad" valences (github #2782 from greglandrum)
  • Element symbol lookup for some transuranics returns incorrect results (github #2784 from LeanAndMean)
  • uncharger removes Hs from carbocations instead of adding them (github #2792 from greglandrum)
  • Fix build without boost serialization library (github #2796 from maksbotan)
  • rdkit.Ched.rdFMCS.FindMCS generates invalid smarts (github #2801 from luancarvalhomartins)
  • Hybridization queries on dummy atoms not written properly to SMARTS (github #2814 from greglandrum)
  • Charge range queries not properly written to SMARTS (github #2815 from greglandrum)

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