There is a newer version of the record available.

Published September 20, 2020 | Version Release_2020_03_6
Software Open

rdkit/rdkit: 2020_03_6 (Q1 2020) Release

Authors/Creators

Description

Release_2020.03.6

(Changes relative to Release_2020.03.5)

Acknowledgements:

Brian Kelley, Kenneth Lum, Paolo Tosco

Bug Fixes:
  • unspecified branch bonds in SMARTS don't have aromaticity set (github #3342 from greglandrum)
  • Converting atoms with high radical counts to InChI generates incorrect results (github #3365 from greglandrum)
  • Replace fill-opacity= with fill-opacity: in MolDraw2DSVG and tests (github #3368 from lummyk)
  • Fixes a bug in AddHs() involving sp2 centers with degree 1 (github #3383 from ptosco)
  • Information about charges and isotopes lost when calling AdjustQueryProperties (github #3388 from greglandrum)
  • prepareMolForDrawing() incorrectly adds chiral Hs if no ring info is present (github #3392 from greglandrum)
  • CXSMILES parser should not set atom maps for attachment points (github #3393 from greglandrum)
  • Doing a match of a recursive smarts leaves traces of the previous match (github #3403 from bp-kelley)
  • Recursive smarts cannot be used in the core for rgroup decomposition (github #3404 from bp-kelley)
  • V3K mol blocks with no atoms fail to parse (github #3413 from greglandrum)
  • Problem parsing SGroup data containing "" (github #3415 from greglandrum)

Files

rdkit/rdkit-Release_2020_03_6.zip

Files (62.4 MB)

Name Size Download all
md5:7ee67d09719d6027b92bc640d4b7210b
62.4 MB Preview Download

Additional details

Related works