Published August 4, 2022
| Version Release_2022_03_5
Software
Open
rdkit/rdkit: 2022_03_5 (Q1 2022) Release
Creators
- Greg Landrum
- Paolo Tosco
- Brian Kelley
- Ric
- sriniker
- gedeck
- Riccardo Vianello
- NadineSchneider
- Eisuke Kawashima
- David Cosgrove1
- Andrew Dalke
- 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_2022.03.5
(Changes relative to Release_2022.03.4)
AcknowledgementsGabriele Balducci, Jonathan Bisson, David Cosgrove, Eisuke Kawashima, Brian Kelley, Ricardo Rodriguez-Schmidt, David Schaller, Jeff van Santen Paolo Tosco, Rachel Walker, 'sagitter'
Bug Fixes:- KekulizeException of molecule from Smarts pattern with new RDKit release (github #5156 from schallerdavid)
- error: format not a string literal and no format arguments (github #5234 from sagitter)
- leftover debugging code makes build of 2022_03_3 tarball fail (github #5351 from balducci)
- Incorrect perception of pseudoasymmetric centers on non-canonical molecules (github #5403 from ptosco)
- fix: rdkit.Chem.rdDistGeom.EmbedMultipleConfs docstring indentation (github #5404 from jvansan)
- Fix performance issue in RingUtils::checkFused (github #5410 from rachelnwalker)
- Multi-coloured highlights go wrong with small fonts (github #5420 from DavidACosgrove)
- Parsing a Mol block/file does not clear the "molTotValence" property from atoms (github #5423 from ricrogz)
- Pre-condition Violation - Failed Expression: dir == Bond::ENDUPRIGHT || dir == Bond::ENDDOWNRIGHT (github #5433 from bjonnh-work)
- Draw option noAtomLabels and explicit hydrogen works badly (github #5453 from DavidACosgrove)
- Fix integer overflow in RGroupDecomposition strategy GA (github #5460 from bp-kelley)
- Invalid number of radical electrons calculated for [Pr+4] (github #5462 from bjonnh-work)
- CXSmiles isn't properly escaping floating point properties (github #5466 from bp-kelley)
- Fixes "DeprecationWarning: invalid escape sequence \C" when importing EnumerateStereoisomers (github #5478 from ricrogz)
- Fix double to float downcasting warning (github #5479 from ricrogz)
Files
rdkit/rdkit-Release_2022_03_5.zip
Files
(80.4 MB)
Name | Size | Download all |
---|---|---|
md5:aa2cc0a3fc746af711de430eb096b030
|
80.4 MB | Preview Download |
Additional details
Related works
- Is supplement to
- https://github.com/rdkit/rdkit/tree/Release_2022_03_5 (URL)