Published January 21, 2018
| Version Release_2017_09_3
Software
Open
rdkit/rdkit: 2017_09_3 (Q3 2017) Release
Creators
- Greg Landrum
- Brian Kelley
- Paolo Tosco
- sriniker
- gedeck
- NadineSchneider
- Riccardo Vianello
- Andrew Dalke
- AlexanderSavelyev
- Samo Turk
- Matt Swain
- Brian Cole
- Axel Pahl1
- Maciej Wójcikowski
- JP
- strets123
- JLVarjo
- Patrick Fuller2
- DoliathGavid
- David Cosgrove3
- Gianluca Sforna
- Noel O'Boyle
- Michał Nowotka4
- pzc
- Jan Holst Jensen
- Jan Domański
- David Hall5
- nhfechner
- Steve Roughley
- Patrick Avery6
- 1. MPI of Molecular Physiology (Dortmund)
- 2. NuMat Technologies
- 3. CozChemIx Limited
- 4. EMBL-EBI
- 5. Acpharis
- 6. University at Buffalo
Description
Release_2017.09.3
(Changes relative to Release_2017.09.2)
Acknowledgements:Jason Biggs, Brian Kelley, Noel O'Boyle, Paolo Tosco
Bug Fixes:- Missed symmetrization in R-Group decomposition (github issue #1659 from bp-kelley)
- Acetylenic hydrogens not given appropriate 2D coordinates (github issue #1691 from jasondbiggs)
- Warning on import of rgroup decomposition package (github issue #1695 from greglandrum)
- AUTOCORR2D.h not installed unless RDK_BUILD_DESCRIPTORS3D but is required (github issue #1702 from baoilleach)
- Dative bonds interfere with kekulization and the perception of aromaticity (github issue #1703 from greglandrum)
- bonds that are STEREOCIS or STEREOTRANS cannot be depickled (github issue #1710 from greglandrum)
- Added dependency from Boost headers to PgSQL CMakeLists.txt (github pull #1717 from ptosco)
Files
rdkit/rdkit-Release_2017_09_3.zip
Files
(30.8 MB)
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md5:4be526665a254dcbe831659f287e9084
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Additional details
Related works
- Is supplement to
- https://github.com/rdkit/rdkit/tree/Release_2017_09_3 (URL)