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2021_09_3 (Q3 2021) Release

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@greglandrum greglandrum released this 11 Dec 05:35
· 36 commits to Release_2021_09 since this release

Release_2021.09.3

(Changes relative to Release_2021.09.2)

Acknowledgements

Jacob Gora, Gareth Jones, Brian Kelley, Ricardo Rodriguez-Schmidt, Paolo Tosco,
Kazuya Ujihara, Riccardo Vianello

Bug Fixes:

  • handle sqlalchemy deprecation
    (github #4625 from greglandrum)
  • fix parsing beyond the end of the input string in findMCSsmiles
    (github #4636 from rvianello)
  • Mem leak fixes
    (github #4637 from ricrogz)
  • Subsequent call to rdChemReactions.ChemicalReaction.RunReactants will block indefinitely.
    (github #4651 from goraj)
  • Fix docstring of ConstrainedEmbed
    (github #4666 from kazuyaujihara)
  • [Operational] get windows CI builds working again
    (github #4672 from greglandrum)
  • Molfile SDD records not properly displayed
    (github #4690 from jones-gareth)
  • RGD: fix for cores with MOL block atom lists
    (github #4695 from jones-gareth)
  • RGD align output core to input structure
    (github #4709 from jones-gareth)
  • TorsionFingerprints raises error with S(Cl)F4 group
    (github #4720 from kazuyaujihara)
  • TautomerEnumerator will crash if copied with a callback set
    (github #4736 from ptosco)
  • Update mac CI builds
    (github #4738 from greglandrum)
  • Minor PandasTools cleanup
    (github #4744 from ptosco)
  • Reaction parser fails when CX extensions are present
    (github #4759 from greglandrum)
  • Fixes crashing bug with finalSubstructChecks
    (github #4782 from greglandrum)
  • [Cartridge]: qmol_from_ctab and qmol_from_smiles are sanitizing molecules
    (github #4787 from greglandrum)