Published February 21, 2019
| Version Release_2018_09_2
Software
Open
rdkit/rdkit: 2018_09_2 (Q3 2018) Release
Authors/Creators
- Greg Landrum
- Brian Kelley
- Paolo Tosco
- sriniker
- gedeck
- NadineSchneider
- Riccardo Vianello
- Andrew Dalke
- Brian Cole
- AlexanderSavelyev
- Samo Turk
- Matt Swain
- Alain Vaucher
- Maciej Wójcikowski
- Ric
- Axel Pahl1
- JP
- strets123
- JLVarjo
- Noel O'Boyle
- Patrick Fuller2
- Jan Holst Jensen
- DoliathGavid
- David Cosgrove3
- Dan N4
- Gianluca Sforna
- Susan Leung
- Michał Nowotka5
- Francois Berenger6
- Jeff van Santen
- 1. MPI of Molecular Physiology (Dortmund)
- 2. NuMat Technologies
- 3. CozChemIx Limited
- 4. @schrodinger
- 5. EMBL-EBI
- 6. Kyutech
Description
Release_2018.09.2
(Changes relative to Release_2018.09.1)
Acknowledgements:Brian Cole, Jan Holst Jensen, Brian Kelley, Petr Kubat, Takayuki Serizawa, Matt Swain, Riccardo Vianello, 'paconius'
Bug Fixes:- PgSQL: fix boolean definitions for Postgresql 11 (github #2129 from pkubatrh)
- update fingerprint tutorial notebook (github #2130 from greglandrum)
- Fix typo in RecapHierarchyNode destructor (github #2137 from iwatobipen)
- SMARTS roundtrip failure (github #2142 from mcs07)
- Error thrown in rdMolStandardize.ChargeParent (github #2144 from paconius)
- MolDraw2D: line width not in python wrapper (github #2149 from greglandrum)
- Missing Python API Documentation (github #2158 from greglandrum)
- PgSQL: mol_to_svg() changes input molecule. (github #2174 from janholstjensen)
- Inconsistent treatment of
[as]in SMILES and SMARTS (github #2197 from greglandrum) - Fix TautomerTransform in operator= (github #2203 from bp-kelley)
- Silencing some Python 3 warning messages (github #2223 from coleb)
- removeHs shouldn't remove atom lists (github #2224 from rvianello)
- failure round-tripping mol block with Q atom (github #2225 from rvianello)
- problem round-tripping mol files that include bond topology info (github #2229 from rvianello)
- aromatic main-group atoms written to SMARTS incorrectly (github #2237 from greglandrum)
Files
rdkit/rdkit-Release_2018_09_2.zip
Files
(56.1 MB)
| Name | Size | Download all |
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md5:663977139dbf741fa69011b3389a0d57
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Additional details
Related works
- Is supplement to
- https://github.com/rdkit/rdkit/tree/Release_2018_09_2 (URL)