Published March 26, 2019
| Version Release_2018_09_3
Software
Open
rdkit/rdkit: 2018_09_3 (Q3 2018) Release
Authors/Creators
- Greg Landrum
- Brian Kelley
- Paolo Tosco
- sriniker
- gedeck
- NadineSchneider
- Riccardo Vianello
- Andrew Dalke
- Brian Cole
- AlexanderSavelyev
- Samo Turk
- Matt Swain
- Ric
- Alain Vaucher
- Maciej Wójcikowski
- Dan N1
- Axel Pahl2
- JP
- strets123
- JLVarjo
- Noel O'Boyle
- Francois Berenger3
- Patrick Fuller4
- Jan Holst Jensen
- Gianluca Sforna
- DoliathGavid
- David Cosgrove5
- Michał Nowotka6
- Karl Leswing
- Jeff van Santen
- 1. @schrodinger
- 2. MPI of Molecular Physiology (Dortmund)
- 3. Kyutech
- 4. NuMat Technologies
- 5. CozChemIx Limited
- 6. EMBL-EBI
Description
Release_2018.09.3
(Changes relative to Release_2018.09.2)
Acknowledgements:Michael Banck, Brian Cole, Brian Kelley, Adam Moyer
Bug Fixes:- SMILES parsing inconsistency based on input order (github #2148 from coleb)
- RGroupDecomposition fixes, keep userLabels more robust onlyMatchAtRGroups (github #2202 from bp-kelley)
- testEnumeration hangs/takes where long on 32bit architectures (github #2209 from mbanck)
- findPotentialStereoBonds() stopping too early (github #2244 from greglandrum)
- query-query matching failing for atoms constructed from SMARTS (github #2299 from greglandrum)
- SMILES parsing fails for dative ring closures (github #2303 from greglandrum)
- Missing Dict.h overload: std::string Dict::getValstd::string (github #2308 from greglandrum)
- fixes #908 (github #2328 from greglandrum)
- uncharger behaves differently on molecules constructed from mol blocks and SMILES (github #2346 from greglandrum)
- Memory Error When Writing ToBinary With "AllProps" (github #2352 from atom-moyer)
Files
rdkit/rdkit-Release_2018_09_3.zip
Files
(56.1 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:05addd7ade4fb7807dc44773e15f588f
|
56.1 MB | Preview Download |
Additional details
Related works
- Is supplement to
- https://github.com/rdkit/rdkit/tree/Release_2018_09_3 (URL)