rdkit/rdkit: 2019_09_2 (Q3 2019) Release

Published December 4, 2019 | Version Release_2019_09_2

Software Open

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)

Files

Name	Size	Download all
rdkit/rdkit-Release_2019_09_2.zip md5:66679cc27919205b65b59241c5d92e1f	62.1 MB	Preview Download

Is supplement to: https://github.com/rdkit/rdkit/tree/Release_2019_09_2 (URL)