Published May 12, 2021
| Version Release_2021_03_2
Software
Open
rdkit/rdkit: 2021_03_2 (Q1 2021) 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
- Gareth Jones
- Daniel Probst6
- guillaume godin7
- 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_2021.03.2
(Changes relative to Release_2021.03.1)
AcknowledgementsHarrison Green, Brian Kelley, Alan Kerstjens, Dan Nealschneider, Alessio Ragno, Paolo Tosco, Kazuya Ujihara, Riccardo Vianello
Bug Fixes:- Draw.MolToImage() cannot highlight with highlightMap (v > '2019.09.3' ) (github #3616 from spideralessio)
- SparseIntVect copy constructor and assignment operators not clearing existing data (github #3994 from AlanKerstjens)
- update clang version for linux CI fuzzer builds (github #4012 from greglandrum)
- Update coordgen to 2.0.3 (github #4017 from d-b-w)
- Get SWIG wrappers working with C# again (github #4020 from kazuyaujihara)
- replaceSidechains creates aromatic dummy atoms (github #4022 from ptosco)
- A set of fixes for problems caused by bad input (github #4033 from greglandrum)
- Cleanup some problems found during an ASAN build (github #4054 from greglandrum)
- Avoid that lone atoms which are part of a ring in one of the molecules become part of the MCS (github #4065 from ptosco)
- call to pyAvalonTools.Generate2DCoords results in an assert violation (github #4075 from rvianello)
- Update boost download location in Dockerfile (github #4094 from greglandrum)
- RemoveStereochemistry should also remove stereogroups (github #4115 from greglandrum)
- Avoid that MolStandardizer segfaults on empty mols (github #4119 from ptosco)
- SEGV in RWMol::commitBatchEdit (github #4122 from hgarrereyn)
Files
rdkit/rdkit-Release_2021_03_2.zip
Files
(80.0 MB)
| Name | Size | Download all |
|---|---|---|
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md5:6e6134c82c8bd92341ee8d053d887adf
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80.0 MB | Preview Download |
Additional details
Related works
- Is supplement to
- https://github.com/rdkit/rdkit/tree/Release_2021_03_2 (URL)