Published November 24, 2020
| Version Release_2020_09_2
Software
Open
rdkit/rdkit: 2020_09_2 (Q3 2020) Release
Creators
- Greg Landrum
- Paolo Tosco
- Brian Kelley
- sriniker
- gedeck
- Ric
- Riccardo Vianello
- NadineSchneider
- Andrew Dalke
- Dan N1
- Brian Cole
- Eisuke Kawashima
- Samo Turk
- Matt Swain2
- AlexanderSavelyev
- David Cosgrove3
- Alain Vaucher4
- Maciej Wójcikowski5
- Daniel Probst6
- guillaume godin7
- Axel Pahl8
- Gareth Jones
- Francois Berenger9
- JLVarjo
- Vincent F. Scalfani10
- 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. MPI of Molecular Physiology (Dortmund)
- 9. Kyushu Institute of Technology
- 10. University of Alabama
Description
Release_2020.09.2
(Changes relative to Release_2020.09.1)
AcknowledgementsDavid Cosgrove, Steven Kearnes, Dan Nealschneider, Dan Skatov, Jaime Rodríguez-Guerra, Ricardo Rodriguez-Schmidt, Paolo Tosco, Kazuya Ujihara, Riccardo Vianello, Shuzhe Wang, 'amateurcat', 'GintasKam'
Bug Fixes:- Problem with lifetime linkage of mols and conformers (github #3492 from amateurcat)
- Traceback when pickling ROMol after BCUT descriptors are calculated (github #3511 from d-b-w)
- Fix AUTOCORR2D descriptors (github #3512 from ricrogz)
- SDMolSupplier requires several attempts to load a SDF file in Python 3.6/3.7 (github #3517 from jaimergp)
- Remove accidentally included boost header (github #3518 from ricrogz)
- legendheight should be preserved after drawing the molecule (github #3520 from greglandrum)
- remove the include directive for unused <access/tuptoaster.h> header (github #3525 from rvianello)
- C++ build fails when configured with RDKIT_USE_BOOST_SERIALIZATION=OFF (github #3529 from rvianello)
- Newest RDKIT version allowing chemically invalid smiles (github #3531 from GintasKam)
- Behaviour of generate_aligned_coords for erroneous inputs (github #3539 from dskatov)
- Drawing artifacts in draw_to_canvas_with_offset (github #3540 from dskatov)
- Add missing methods to remove SubstanceGroup attributes (github #3547 from greglandrum)
- Error writing SDF data containing UTF-8 to a StringIO object (github #3553 from greglandrum)
- correct handling of amide distances for macrocycles (github #3559 from hjuinj)
- Fix example of SmilesToMol (github #3575 from kazuyaujihara)
- atom/bond notes handle capital letters incorrectly (github #3577 from greglandrum)
Files
rdkit/rdkit-Release_2020_09_2.zip
Files
(60.4 MB)
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Additional details
Related works
- Is supplement to
- https://github.com/rdkit/rdkit/tree/Release_2020_09_2 (URL)