Published July 5, 2022
| Version Release_2022_03_4
Software
Open
rdkit/rdkit: 2022_03_4 (Q1 2022) Release
Authors/Creators
- Greg Landrum
- Paolo Tosco
- Brian Kelley
- Ric
- sriniker
- gedeck
- Riccardo Vianello
- NadineSchneider
- Eisuke Kawashima
- Andrew Dalke
- David Cosgrove1
- Dan N2
- Gareth Jones3
- Brian Cole
- Matt Swain4
- Samo Turk
- AlexanderSavelyev
- Alain Vaucher5
- Maciej Wójcikowski6
- Ichiru Take
- Daniel Probst
- Kazuya Ujihara
- Vincent F. Scalfani7
- guillaume godin8
- Axel Pahl9
- Francois Berenger10
- JLVarjo
- strets123
- JP
- DoliathGavid
- 1. CozChemIx Limited
- 2. @schrodinger
- 3. Glysade LLC
- 4. @vernalis
- 5. IBM Research
- 6. Merck KGaA
- 7. University of Alabama
- 8. @firmenich
- 9. MPI of Molecular Physiology (Dortmund)
- 10. The University of Tokyo
Description
Release_2022.03.4
(Changes relative to Release_2022.03.3)
AcknowledgementsDavid Cosgrove, Peter Gedeck, Chris Kuenneth, Michel Moreau, Alex Rich, Ricardo Rodriguez-Schmidt, Paolo Tosco, Ivan Tubert-Brohman, Rachel Walker,
Bug Fixes:- Runtime error when writing reaction with substance group to V3000 rxnblock (github #5324 from rachelnwalker)
- Update docs for ReplaceSubstructs (github #5343 from i-tub)
- Minimallib NPM release fixes - wrong node bin command in Dockerfile and prepublish npm script command replacement (github #5349 from MichelML)
- Update code formatting in GettingStartedInPython.rst (github #5350 from gedeck)
- Prevent wedging ring bonds (github #5356 from greglandrum)
- Class info info missing for for wavy bonds in SVGs. (github #5358 from DavidACosgrove)
- MolToSmiles with doRandom=True raises errors with molecules containing fragments. (github #5372 from greglandrum)
- Fixes #1812 (github #5373 from kuelumbus)
- Fix typos in docString. (github #5377 from DavidACosgrove)
- Restore #5103 that was accidentally reverted in #5132 (github #5381 from ptosco)
- cairo error when using similarity maps (github #5383 from glandrum)
- MolDraw2DQt and MolDraw2DJS don't draw wavy bonds (github #5386 from greglandrum)
- Typos in Install.md (github #5388 from gedeck)
- MolDraw2DQt draws brackets incorrectly (github #5389 from greglandrum)
- PandasTools should not always bring in IPythonConsole (github #5392 from greglandrum)
Files
rdkit/rdkit-Release_2022_03_4.zip
Files
(80.4 MB)
| Name | Size | Download all |
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md5:aa2020ee73cc309943e6e1b31544df69
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Additional details
Related works
- Is supplement to
- https://github.com/rdkit/rdkit/tree/Release_2022_03_4 (URL)