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Published December 12, 2020 | Version Release_2020_09_3
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rdkit/rdkit: 2020_09_3 (Q3 2020) Release

Authors/Creators

  • 1. @schrodinger
  • 2. Vernalis Research
  • 3. CozChemIx Limited
  • 4. IBM Research
  • 5. Merck KGaA
  • 6. @reymond-group
  • 7. @firmenich
  • 8. MPI of Molecular Physiology (Dortmund)
  • 9. University of Alabama
  • 10. Kyushu Institute of Technology

Description

Release_2020.09.3

(Changes relative to Release_2020.09.2)

Acknowledgements

Ivan Chernyshov, David Cosgrove, James Gayvert, Mark Mackey, Philippe Schwaller, Ricardo Rodriguez-Schmidt, Paolo Tosco, Piotr Wawrzyniak, James Gayvert

Bug Fixes:
  • Error in ChemAxon SMILES "parsing" (github #3320 from IvanChernyshov)
  • Error adding PNG metadata when kekulize=False (github #3543 from gayverjr)
  • rdMolDraw2D, problems during generation of pictures from SMARTS, differences between Cairo and SVG (github #3572 from wopozka)
  • Get MolDraw2DQt working again (github #3592 from greglandrum)
  • Scientific notation in SDF V3000 files (github #3597 from mark-cresset)
  • Fix: add missing python wrappers for MolDraw2DQt (github #3613 from greglandrum)
  • V3K mol block parser not saving the chiral flag (github #3620 from greglandrum)
  • Inconsistent metal disconnectors (github #3625 from pschwllr)
  • Ring stereochemistry not properly removed from N atoms (github #3631 from greglandrum)
  • moldraw2djs should not close all polygonal paths (github #3634 from greglandrum)

Files

rdkit/rdkit-Release_2020_09_3.zip

Files (60.4 MB)

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Additional details

Related works

Is supplement to
https://github.com/rdkit/rdkit/tree/Release_2020_09_3 (URL)