Published August 13, 2019
| Version Release_2019_03_4
Software
Open
rdkit/rdkit: 2019_03_4 (Q1 2019) Release
Creators
- Greg Landrum
- Paolo Tosco
- Brian Kelley
- sriniker
- gedeck
- NadineSchneider
- Riccardo Vianello
- Andrew Dalke
- Ric
- Brian Cole
- AlexanderSavelyev
- Samo Turk
- 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
- Susan Leung
- Jeff van Santen
- 1. @schrodinger
- 2. MPI of Molecular Physiology (Dortmund)
- 3. Kyushu Institute of Technology
- 4. CozChemIx Limited
- 5. NuMat Technologies
Description
Release_2019.03.4
(Changes relative to Release_2019.03.3)
Acknowledgements:Jason Biggs, Lester Hedges, Brian Kelley, Noel O'Boyle, Ricardo Rodriguez Schmidt, Peter St. John, Amol Thakkar, Paolo Tosco, Riccardo Vianello
Bug Fixes:- Atom index out of range error (github #1868 from A-Thakkar)
- Incorrect cis/trans stereo symbol for conjugated ring (github #2023 from baoilleach)
- Thread safety cleanups in the MMFF code (github #2511 from greglandrum)
- CMake Error: Wrap directories being used when python build is turned off (github #2516 from jasondbiggs)
- fixes ResonanceMolSupplier bug in perceiving conjugated groups (github #2517 from ptosco)
- update expected SVG output in cartridge tests (github #2520 from greglandrum)
- fix to SDWriter docs (github #2521 from pstjohn)
- getAtomNeighbors() and getAtomBonds() not in SWIG wrappers. (github #2532 from greglandrum)
- Default sanitizerxn doesn't aromatize if possible (github #2547 from bp-kelley)
- Chem.rdFMCS.FindMCS hangs for certain ligand pairs (github #2581 from lohedges)
- fix the inclusion path for the targets file (#2584) (github #2589 from rvianello)
- Fix inocuous typo/bug in Dative bond matching (github #2593 from ricrogz)
Files
rdkit/rdkit-Release_2019_03_4.zip
Files
(59.2 MB)
| Name | Size | Download all |
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md5:b42b301e72a51b24ffbaa28f84d2a88e
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Additional details
Related works
- Is supplement to
- https://github.com/rdkit/rdkit/tree/Release_2019_03_4 (URL)