Published July 9, 2021
| Version Release_2021_03_4
Software
Open
rdkit/rdkit: 2021_03_4 (Q1 2021) Release
Creators
- Greg Landrum
- Paolo Tosco
- Brian Kelley
- sriniker
- Ric
- gedeck
- Riccardo Vianello
- NadineSchneider
- Andrew Dalke
- Eisuke Kawashima
- Dan N1
- Brian Cole
- Matt Swain2
- Samo Turk
- David Cosgrove3
- AlexanderSavelyev
- Alain Vaucher4
- Gareth Jones
- Maciej Wójcikowski5
- Daniel Probst6
- guillaume godin7
- Vincent F. Scalfani8
- Axel Pahl9
- Francois Berenger10
- JLVarjo
- strets123
- JP
- DoliathGavid
- Gianluca Sforna
- Jan Holst Jensen
- 1. @schrodinger
- 2. @vernalis
- 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. Tokyo University
Description
Release_2021.03.4
(Changes relative to Release_2021.03.3)
AcknowledgementsBrian Kelley, Rasmus Lundsgaard, Dan Nealschneider, Ricardo Rodriguez-Schmidt, Matt Swain, Paolo Tosco, Kazuya Ujihara, Alain Vaucher, 'jungb-basf'
Bug Fixes:- EnumerateStereoisomers fail with STEREOANY bonds from molblock (github #3759 from TermeHansen)
- MolFragmentToSmiles with kekuleSmiles=True raises AtomKekulizeException (github #3998 from kazuyaujihara)
- bug in MDLParser.cpp when reading a rxn file in v3000 format that contains agents (github #4183 from jungb-basf)
- allow more recoverable V3000 parsing errors when strictParsing=false (github #4210 from greglandrum)
- Fix a couple of problems with fingerprint count simulation (github #4228 from greglandrum)
- Chem.MolFromSmiles using SmilesParserParams throws exceptions (github #4232 from greglandrum)
- double bonds now have EITHER stereo if no coordinates are present (github #4239 from greglandrum)
- Fix CMakeLists for FileParsers (github #4240 from kazuyaujihara)
- Multiple ATTCHPT entries for one atom handled incorrectly (github #4256 from greglandrum)
- Exception thrown by reionizer when dealing with Mg+2 (github #4260 from greglandrum)
- Fallback ring finding failing on molecules with multiple fragments (github #4266 from avaucher)
- FindPotentialStereo() doesn't find marked ring stereo when flagPossible=False (github #4279 from greglandrum)
- The normalization pattern for pyridine N-oxide is not specific enough (github #4281 from ptosco)
- Unreasonable calculation of implicit valence for atoms with query bonds (github #4311 from greglandrum)
Files
rdkit/rdkit-Release_2021_03_4.zip
Files
(80.0 MB)
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Additional details
Related works
- Is supplement to
- https://github.com/rdkit/rdkit/tree/Release_2021_03_4 (URL)