Published March 1, 2021
| Version Release_2020_09_5
Software
Open
rdkit/rdkit: 2020_09_5 (Q3 2020) Release
Creators
- Greg Landrum
- Paolo Tosco
- Brian Kelley
- sriniker
- Ric
- gedeck
- Riccardo Vianello
- NadineSchneider
- Andrew Dalke
- Dan N1
- Eisuke Kawashima
- Brian Cole
- Samo Turk
- Matt Swain2
- AlexanderSavelyev
- David Cosgrove3
- Alain Vaucher4
- Maciej Wójcikowski5
- Daniel Probst6
- guillaume godin7
- Gareth Jones
- Vincent F. Scalfani8
- Axel Pahl9
- Francois Berenger10
- JLVarjo
- strets123
- JP
- DoliathGavid
- Gianluca Sforna
- Jan Holst Jensen
- 1. @schrodinger
- 2. Vernalis Research
- 3. CozChemIx Limited
- 4. IBM Research
- 5. Merck KGaA
- 6. @reymond-group
- 7. @firmenich
- 8. University of Alabama
- 9. MPI of Molecular Physiology (Dortmund)
- 10. Kyushu Institute of Technology
Description
Release_2020.09.5
(Changes relative to Release_2020.09.4)
AcknowledgementsMichael Banck, Jason Biggs, Ivan Chernyshov, Nicholas Firth, Eisuke Kawashima Steven Kearnes, Brian Kelley, Ricardo Rodriguez Schmidt, Edward Williams
Bug Fixes:- Docs/Book: Unexpected unicode character makes pdflatex build fail (github #3738 from mbanck)
- Test suite failures if eigen3 is not available (github #3740 from mbanck)
- bonds no longer highlighted in substruct matches in jupyter (github #3762 from greglandrum)
- SubstanceGroup output doesn't correctly quote " symbols (github #3768 from greglandrum)
- MolToSmarts inverts direction of dative bond (github #3774 from IvanChernyshov)
- Fix pillow error in IPythonConsole.py (github #3783 from skearnes)
- lock swig version in MacOS CI builds (github #3789 from greglandrum)
- DrawMorganBit errors when useSVG is False (github #3796 from ncfirth)
- SubstructLibrary Cached Smiles Holders have bad behavior with bad smiles (github #3797 from bp-kelley)
- MolFromSmiles('[He]') produces a diradical helium atom (github #3805 from jasondbiggs)
- NaNs from AUTOCORR2D descriptor (github #3806 from greglandrum)
- MaeMolSupplier throws an invariant exception on parsing an "undefined" chirality label (github #3815 from ricrogz)
- AddHs creates H atom with nan coordinates on edge case 2D structure (github #3854 from ricrogz)
Files
rdkit/rdkit-Release_2020_09_5.zip
Files
(60.4 MB)
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Additional details
Related works
- Is supplement to
- https://github.com/rdkit/rdkit/tree/Release_2020_09_5 (URL)