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Published December 8, 2022 | Version Release_2022_09_3
Software Open

rdkit/rdkit: 2022_09_3 (Q3 2022) Release

Creators

  • 1. CozChemIx Limited
  • 2. @schrodinger
  • 3. Glysade LLC
  • 4. IBM Research
  • 5. Merck KGaA
  • 6. University of Alabama
  • 7. @firmenich
  • 8. MPI of Molecular Physiology (Dortmund)
  • 9. The University of Tokyo

Description

Release_2022.09.3

(Changes relative to Release_2022.09.2)

Acknowledgements

David Cosgrove, Eloy Félix, Michel Moreau, Rocco Moretti, Dan Nealschneider, Paolo Tosco

Bug Fixes:
  • Missing monomer labels when depicting MON SGroups (github #5767 from eloyfelix)
    • Wrongly oriented SGroup bracket (github #5768 from eloyfelix)
    • Adjust LocaleSwitcher on Windows when RDK_BUILD_THREADSAFE_SSS not set (github #5783 from roccomoretti)
    • KekulizationException in tautomer canonicalization (github #5784 from d-b-w)
    • extend the allowed valences of the alkali earths (github #5786 from greglandrum)
    • Minimallib build (rdkit-js) not working for release 2022.09.2 (github #5792 from MichelML)
    • Remove dependency on MSVC runtime DLL in MinGW builds (github #5800 from ptosco)
    • Update macOS target platform to 10.13 (github #5802 from ptosco)
    • R# atom label information lost in molfile if not handled by the RGP spec (github #5810 from eloyfelix)
    • Stop using recommonmark in the documentation (github #5812 from greglandrum)

Files

rdkit/rdkit-Release_2022_09_3.zip

Files (81.3 MB)

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md5:3ba5cad06192f5398019c177af6632eb
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Additional details

Related works

Is supplement to
https://github.com/rdkit/rdkit/tree/Release_2022_09_3 (URL)