Published August 14, 2018
| Version Release_2018_03_4
Software
Open
rdkit/rdkit: 2018_03_4 (Q1 2018) Release
Creators
- Greg Landrum
- Brian Kelley
- Paolo Tosco
- sriniker
- gedeck
- NadineSchneider
- Riccardo Vianello
- Andrew Dalke
- AlexanderSavelyev
- Samo Turk
- Matt Swain
- Brian Cole
- Alain Vaucher
- Maciej Wójcikowski
- Axel Pahl1
- JP
- strets123
- JLVarjo
- Patrick Fuller2
- DoliathGavid
- Noel O'Boyle
- David Cosgrove3
- Gianluca Sforna
- Michał Nowotka4
- Jeff van Santen
- Jan Holst Jensen
- Jan Domański5
- David Hall6
- Dan N7
- Patrick Avery8
- 1. MPI of Molecular Physiology (Dortmund)
- 2. NuMat Technologies
- 3. CozChemIx Limited
- 4. EMBL-EBI
- 5. @Labstep
- 6. Acpharis
- 7. @schrodinger
- 8. University at Buffalo
Description
Release_2018.03.4
(Changes relative to Release_2018.03.3)
Acknowledgements:Brian Kelley, Noel O'Boyle, Rim Shayakhmetov, Jon Sorenson
Bug Fixes:- Possibly incorrect aromatic SMILES generated for structure (github issue #1928 from baoilleach)
- Update KNIME URLs in overview.md (github pull #1966 from greglandrum)
- CXN extended SMILES labels are not applied to the correct atom in SMILES with explicit H (github issue #1928 from baoilleach)
- MolFromSmarts MolToSmarts fails to roundtrip on patterns with chirality (github issue #1985 from bp-kelley)
- RemoveHs not properly updating double bond stereoatoms (github issue #1990 from shayakhmetov)
- Error while parsing empty atom list in Mol files. (github issue #2000 from drkeoni)
Files
rdkit/rdkit-Release_2018_03_4.zip
Files
(31.6 MB)
| Name | Size | Download all |
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md5:3097d22903c8fb5492eb56ed9387d014
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Additional details
Related works
- Is supplement to
- https://github.com/rdkit/rdkit/tree/Release_2018_03_4 (URL)