Published August 24, 2021
| Version Release_2021_03_5
Software
Open
rdkit/rdkit: 2021_03_5 (Q1 2021) Release
Creators
- Greg Landrum
- Paolo Tosco
- Brian Kelley
- Ric
- sriniker
- 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
- Vincent F. Scalfani7
- guillaume godin8
- 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. University of Alabama
- 8. @firmenich
- 9. MPI of Molecular Physiology (Dortmund)
- 10. Tokyo University
Description
Release_2021.03.5
(Changes relative to Release_2021.03.4)
AcknowledgementsJason Biggs, Brian Kelley, Lewis J. Martin, Dan Nealschneider, Ricardo Rodriguez-Schmidt, David Slochower, Paolo Tosco, Maciej Wójcikowski
Bug Fixes:- cannot pass drawOptions to MolsToGridImage when using notebook (github #3101 from slochower)
- call to AvalonTools::set2DCoords results in an assert violation (github #4330 from jasondbiggs)
- MolBlock writer gives non-stereo double bonds "unspecified" parity (github #4345 from d-b-w)
- Specified trans stereo being ignored during conformation generation in macrocycles (github #4346 from greglandrum)
- Two MinGW build fixes and one MSVC build fix (github #4347 from ptosco)
- Fixes RDK_BUILD_THREADSAFE_SSS=OFF build (github #4349 from ptosco)
- Three more Windows build fixes (github #4356 from ptosco)
- Specified grid spacing for ShapeTanimotoDistance is ignored. (github #4364 from greglandrum)
- Need implicit H cleanup after rdMolEnumerator.Enumerate() (github #4381 from greglandrum)
- rdMolEnumerator.Enumerate fails on variable attachment points with queries (github #4382 from greglandrum)
- RDKit reaction produces wrong double bond stereochemistry (github #4410 from mwojcikowski)
- v2000 SGroups do not generate an "index" property (github #4434 from ricrogz)
Files
rdkit/rdkit-Release_2021_03_5.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_5 (URL)