Published January 11, 2022
| Version Release_2021_09_4
Software
Open
rdkit/rdkit: 2021_09_4 (Q3 2021) Release
Creators
- Greg Landrum
- Paolo Tosco
- Brian Kelley
- Ric
- sriniker
- gedeck
- Riccardo Vianello
- NadineSchneider
- Eisuke Kawashima
- Andrew Dalke
- Dan N1
- Brian Cole
- David Cosgrove2
- Matt Swain3
- Samo Turk
- AlexanderSavelyev
- Gareth Jones4
- Alain Vaucher5
- Maciej Wójcikowski6
- Daniel Probst7
- Vincent F. Scalfani8
- guillaume godin9
- Axel Pahl10
- Francois Berenger11
- JLVarjo
- Kazuya Ujihara
- strets123
- JP
- DoliathGavid
- Gianluca Sforna
- 1. @schrodinger
- 2. CozChemIx Limited
- 3. @vernalis
- 4. Glysade LLC
- 5. IBM Research
- 6. Merck KGaA
- 7. @reymond-group
- 8. University of Alabama
- 9. @firmenich
- 10. MPI of Molecular Physiology (Dortmund)
- 11. The University of Tokyo
Description
Release_2021.09.4
(Changes relative to Release_2021.09.3)
AcknowledgementsKevin Burk, Gareth Jones, Toshiki Kataoka, Brian Kelley, Ricardo Rodriguez-Schmidt, Paolo Tosco, Rachel Walker
Bug Fixes:- Highlight bond width is different for different PNG image sizes (github #4764 from rachelnwalker)
- AdjustQueryProperties() is inconsistent when adjustConjugatedFiveRings is set (github #4789 from greglandrum)
Draw.MolToFile
to SVG raises "Can't kekulize" error (github #4792 from toslunar)- Ring double bonds written as crossed bonds after RGD (github #4809 from greglandrum)
- Fix a number of crashing bugs in the python wrappers (github #4810 from greglandrum)
- correctly tag unspecified branch-begin bonds in SMARTS (github #4811 from greglandrum)
- AttributeError in PandasTools (github #4821 from greglandrum)
- reloading PandasTools leads to infinite recursion (github #4823 from greglandrum)
- ReplaceCore should set stereo on ring bonds when it breaks rings (github #4825 from greglandrum)
- MolDraw2D::drawArc() starts at wrong angle (github #4836 from greglandrum)
- MolDraw2D::drawArc() not exposed to Python (github #4837 from greglandrum)
- align argument to MolDraw2D::DrawString() cannot be used from Python (github #4838 from greglandrum)
- Fix RunFilterCatalog() thread counts. (github #4856 from xavierholt)
- RGD: dummy atom in input structure is mishandled (github #4863 from jones-gareth)
- Fix bug with wedges being drawn backwards (github #4868 from greglandrum)
Files
rdkit/rdkit-Release_2021_09_4.zip
Files
(80.3 MB)
Name | Size | Download all |
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Additional details
Related works
- Is supplement to
- https://github.com/rdkit/rdkit/tree/Release_2021_09_4 (URL)