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)
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md5:7ee67d09719d6027b92bc640d4b7210b
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Additional details
Related works
- Is supplement to
- https://github.com/rdkit/rdkit/tree/Release_2020_03_6 (URL)