Published December 3, 2017
| Version Release_2017_09_2
Software
Open
rdkit/rdkit: 2017_09_2 (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
- JP
- strets123
- JLVarjo
- Maciej Wójcikowski
- 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_2017.09.2
(Changes relative to Release_2017.09.1)
Acknowledgements:Brian Cole, Brian Kelley, Noel O'Boyle, Pavel Polishchuk, Matt Swain, Paolo Tosco, Hsiao Yi
Bug Fixes:- switch to using a specific freesasa version (github pull #1619 from greglandrum)
- Add support for %(NNN) notation for ring closures (github pull #1624 from baoilleach)
- Draw._moltoSVG() raises an exception (github issue #1625 from greglandrum)
- MolDrawCairo2D does not build on windows (github issue #1627 from greglandrum)
- Enable windows build that uses cairo (github pull #1628 from greglandrum)
- Make sure EmbedMultipleConfs is deterministic for very large seeds and a seed of 0 (github pull #1635 from coleb)
- Fixing bug in IPythonConsole SVG rendering introduced in 1027d4469545653180fff9a38dc8224bd50e8b0d (github pull #1641 from coleb)
- changes required to allow replacing the obsolete conda_version in conda-rdkit (github pull #1644 from ptosco)
- GetConformerRMSMatrix does not work if some conformers were removed (github issue #1650 from DrrDom)
- EnumerateLibrary with initFromString called twice doesn't clear the reaction (github issue #1657 from bp-kelley)
- Add 2017 UGM into README.md (github pull #1660 from hsiaoyi0504)
- Use numpy not numeric for boost 1.65+ - fixes #1581 (github pull #1664 from mcs07)
- Support valence 7 for As, Sb, and Bi (github issue #1668 from greglandrum)
Files
rdkit/rdkit-Release_2017_09_2.zip
Files
(30.8 MB)
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Additional details
Related works
- Is supplement to
- https://github.com/rdkit/rdkit/tree/Release_2017_09_2 (URL)