Published June 25, 2019
| Version Release_2019_03_3
Software
Open
rdkit/rdkit: 2019_03_3 (Q1 2019) Release
Authors/Creators
- Greg Landrum
- Paolo Tosco
- Brian Kelley
- sriniker
- gedeck
- NadineSchneider
- Riccardo Vianello
- Andrew Dalke
- Brian Cole
- AlexanderSavelyev
- Samo Turk
- Ric
- Matt Swain
- Alain Vaucher
- Dan N1
- Maciej Wójcikowski
- Axel Pahl2
- JP
- Francois Berenger3
- strets123
- JLVarjo
- Noel O'Boyle
- David Cosgrove4
- Patrick Fuller5
- Jan Holst Jensen
- Gianluca Sforna
- DoliathGavid
- Karl Leswing
- Michał Nowotka6
- Jeff van Santen
- 1. @schrodinger
- 2. MPI of Molecular Physiology (Dortmund)
- 3. Kyushu Institute of Technology
- 4. CozChemIx Limited
- 5. NuMat Technologies
- 6. EMBL-EBI
Description
Release_2019.03.3
(Changes relative to Release_2019.03.2)
Acknowledgements:David Cosgrove, Gareth Jones, Brian Kelley, Karl Leswing, Vincent Scalfani, Riccardo Vianello
Bug Fixes:- Chem.MolStandardize.standardize.Standardizer drops molecular properties (github #2431 from lilleswing)
- Fix/rgroup sdf isotope (github #2449 from bp-kelley)
- Uncharger incorrectly removing charge from boron anions (github #2452 from greglandrum)
- Add java builds to azure devops (github #2460 from greglandrum)
- Cart fixes (github #2462 from jones-gareth)
- Negative atom map values cause depickling to fail (github #2465 from greglandrum)
- Deserialization failures crash Java wrapper (github #2466 from greglandrum)
- rdkit.six fix and cleanup (github #2469 from rvianello)
- dummy atom queries are flagged as complex (github #2471 from greglandrum)
- 3D structure display broken in jupyter notebook (github #2473 from greglandrum)
- Inconsistent defaults for nonBondedThresh in MMFF optimization (github #2475 from greglandrum)
- Fix/rgroup multiple labels (github #2481 from bp-kelley)
- 2D Depiction clipped atom highlighting (github #2486 from DavidACosgrove)
- BRICSBuild now passes scrambleReagents to children (github #2488 from greglandrum)
- fixed the dead Conda installation document link (github #2495 from vfscalfani)
- Pattern Fingerprint Issues (github #2501 from jones-gareth)
Files
rdkit/rdkit-Release_2019_03_3.zip
Files
(59.2 MB)
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md5:3d45ca0e95896660803b59d1a9250b09
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Additional details
Related works
- Is supplement to
- https://github.com/rdkit/rdkit/tree/Release_2019_03_3 (URL)