Published July 8, 2017
| Version Release_2017_03_3
Software
Open
rdkit/rdkit: 2017_03_3 (Q1 2017) Release
Authors/Creators
- Greg Landrum
- Brian Kelley
- Paolo Tosco
- sriniker
- gedeck
- NadineSchneider
- Riccardo Vianello
- Andrew Dalke
- AlexanderSavelyev
- Samo Turk1
- Matt Swain
- JP
- strets123
- JLVarjo
- Axel Pahl2
- Patrick Fuller3
- DoliathGavid
- Brian Cole
- Maciej Wójcikowski
- David Cosgrove4
- Gianluca Sforna
- Michał Nowotka5
- pzc
- Jan Holst Jensen
- Jan Domański
- David Hall6
- Noel O'Boyle
- Wolf-Guido Bolick
- nhfechner
- Berend Huisman
- 1. BioMed X GmbH
- 2. MPI of Molecular Physiology (Dortmund)
- 3. NuMat Technologies
- 4. CozChemIx Limited
- 5. EMBL-EBI
- 6. Acpharis
Description
Release_2017.03.3
(Changes relative to Release_2017.03.2)
Acknowledgements:Francois Berenger, Brian Cole, Brian Kelley, John Mayfield, Noel O'Boyle, Matt Swain
Bug Fixes:- Fix cxsmiles parse on VS2008 (github pull #1415 from mcs07)
- SanitizeRxn fails with a runtime exception when unused Rlabels are in product (github issue #1448 from bp-kelley)
- String module conversion bug (github pull #1452 from coleb)
- GetConformerRMS() documentation is misleading (github pull #1459 from greglandrum)
- MolToSmarts does not include atom-map or isotope info for molecules built from SMILES (github issue #1472 from greglandrum)
- Fixes lookup for HELM Monomer 'D' (github pull #1477 from bp-kelley)
- Aromatic rings composed solely of dummy atoms should not be kekulized (github issue #1478 from bp-kelley)
- Unicode problem with pidPS tests on Mac (github issue #1490 from greglandrum)
Files
rdkit/rdkit-Release_2017_03_3.zip
Files
(28.3 MB)
| Name | Size | Download all |
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md5:2765b99fd1ded851824c8054f32823b0
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28.3 MB | Preview Download |
Additional details
Related works
- Is supplement to
- https://github.com/rdkit/rdkit/tree/Release_2017_03_3 (URL)