Published July 19, 2024
| Version Release_2024_03_5
Software
Open
rdkit/rdkit: 2024_03_5 (Q1 2024) Release
Creators
- Greg Landrum
- Paolo Tosco
- Brian Kelley
- Ricardo Rodriguez
- David Cosgrove1
- Riccardo Vianello
- sriniker
- gedeck
- Gareth Jones2
- NadineSchneider
- Eisuke Kawashima
- Dan Nealschneider3
- Andrew Dalke
- Matt Swain4
- Brian Cole
- Samo Turk
- Aleksandr Savelev
- Alain Vaucher5
- Maciej Wójcikowski6
- Ichiru Take
- Vincent F. Scalfani7
- Daniel Probst
- Kazuya Ujihara
- Rachel Walker8
- Axel Pahl9
- guillaume godin
- tadhurst-cdd
- Juuso Lehtivarjo
- François Bérenger10
- Jonathan Bisson11
- 1. CozChemIx Limited
- 2. Glysade LLC
- 3. @schrodinger
- 4. @DEShawResearch
- 5. IBM Research
- 6. @merckgroup
- 7. University of Alabama
- 8. Schrödinger
- 9. MPI of Molecular Physiology (Dortmund)
- 10. The University of Tokyo
- 11. Collaborative Drug Discovery Inc.
Description
Release_2024.03.5
(Changes relative to Release_2024.03.4)
Acknowledgements
(Note: I'm no longer attempting to manually curate names. If you would like to see your contribution acknowledged with your name, please set your name in GitHub)
Jakub Adamczyk, Anna Brünisholz, David Cosgrove, Hussein Faara, Brian Kelley, Niels Maeder, Dan Nealschneider Franz Waibl, Xavier M
New Features and Enhancements:
- Add atom map number to complex query atom symbol. (github pull #7571 from DavidACosgrove)
- Speed up GetPropsAsDict(), especially on Mac (github pull #7584 from d-b-w)
- Update FindFLEX.cmake and FindBISON.cmake modules. (github issue #7590 from whosayn)
- Optimizations of the DistanceGeometry forcefield (github pull #7600 from greglandrum)
Bug Fixes:
- Improve PDB formatting with incomplete Monomer info (github pull #7286 from fwaibl)
- Conformer generation fixes and enhancements (github pull #7535 from nmaeder)
- PDBWriter offset bug (github issue #7579 from nezix)
- Don't register FilterMatcherBase twice (github pull #7589 from bp-kelley)
- FindPotentialStereo() missing some results if
cleanIt
is False (github issue #7598 from greglandrum) GetBPFingerprint
andGetBTFingerprint
deprecation warning (github issue #7602 from j-adamczyk)- Fix an out of bounds access in ForwardMolSupplier (github pull #7607 from bp-kelley)
Cleanup work:
- Geometry cleanups (github pull #7433 from AnnaBruenisholz)
Files
rdkit/rdkit-Release_2024_03_5.zip
Files
(83.4 MB)
Name | Size | Download all |
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Additional details
Related works
- Is supplement to
- Software: https://github.com/rdkit/rdkit/tree/Release_2024_03_5 (URL)