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2022_09_2 (Q3 2022) Release
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@greglandrum greglandrum released this 24 Nov 15:54
· 70 commits to Release_2022_09 since this release
Release_2022_09_2
bda55ac

Release_2022.09.2

(Changes relative to Release_2022.09.1)

Acknowledgements

Michael Banck, David Cosgrove, Eloy Félix, Mosè Giordano, Brian Kelley, Dan
Nealschneider, Noel O'Boyle, Ricardo Rodriguez-Schmidt, Paolo Tosco,

Bug Fixes:

  • fp.ToList() fails for empty molecule
    (github #5677 from baoilleach)
  • SMILES and SMARTS parse bonds in a different order
    (github #5683 from ricrogz)
  • postgresql makefile needs to be updated to use c++17
    (github #5685 from mbanck)
  • Exception raised when reading very large SMILES file
    (github #5692 from DavidACosgrove)
  • Update warning message about aromaticity detection
    (github #5696 from d-b-w)
  • stop building catch_main when tests are disabled
    (github #5697 from greglandrum)
  • Make PandasTools.RGroupDecompositionToFrame re-entrant
    (github #5698 from greglandrum)
  • PandasTools.RGroupDecompositionToFrame() should call ChangeMoleculeRendering()
    (github #5702 from greglandrum)
  • MolDraw2D should automatically set bond highlight color when atom colors are changed
    (github #5704 from greglandrum)
  • Use correct _WIN32 macro for checking Windows target
    (github #5710 from giordano)
  • Environment not set properly in chirality tests for MinGW builds
    (github #5711 from ptosco)
  • windows.h header should be lowercase
    (github #5712 from ptosco)
  • Fixes bond index parsing for w/c/t/ctu labels in CXSMILES/CXSMARTS
    (github #5722 from ricrogz)
  • Fix a deprecation warning in pythonTestDirRoot
    (github #5723 from ricrogz)
  • allowNontetrahedralChiralty should be honored when reading/writing SMILES
    (github #5728 from greglandrum)
  • Allow setting custom FREETYPE_LIBRARY/FREETYPE_INCLUDE_DIRS through CMake
    (github #5730 from ptosco)
  • Avoid passing a NULL pointer to CanSmiles()
    (github #5750 from ptosco)
  • CDXML reader incorrectly sets stereo on crossed double bonds
    (github #5752 from baoilleach)
  • Add wavy stereo bond support to cdxml
    (github pull #5755 from bp-kelley)
  • R atom label information lost in molfile if not backed by a M RGP entry
    (github #5763 from eloyfelix)
Assets 2