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2022_03_5 (Q1 2022) Release
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@greglandrum greglandrum released this 04 Aug 06:51
Release_2022_03_5
92acaa5

Release_2022.03.5

(Changes relative to Release_2022.03.4)

Acknowledgements

Gabriele Balducci, Jonathan Bisson, David Cosgrove, Eisuke Kawashima, Brian
Kelley, Ricardo Rodriguez-Schmidt, David Schaller, Jeff van Santen Paolo Tosco,
Rachel Walker, 'sagitter'

Bug Fixes:

  • KekulizeException of molecule from Smarts pattern with new RDKit release
    (github #5156 from schallerdavid)
  • error: format not a string literal and no format arguments
    (github #5234 from sagitter)
  • leftover debugging code makes build of 2022_03_3 tarball fail
    (github #5351 from balducci)
  • Incorrect perception of pseudoasymmetric centers on non-canonical molecules
    (github #5403 from ptosco)
  • fix: rdkit.Chem.rdDistGeom.EmbedMultipleConfs docstring indentation
    (github #5404 from jvansan)
  • Fix performance issue in RingUtils::checkFused
    (github #5410 from rachelnwalker)
  • Multi-coloured highlights go wrong with small fonts
    (github #5420 from DavidACosgrove)
  • Parsing a Mol block/file does not clear the "molTotValence" property from atoms
    (github #5423 from ricrogz)
  • Pre-condition Violation - Failed Expression: dir == Bond::ENDUPRIGHT || dir == Bond::ENDDOWNRIGHT
    (github #5433 from bjonnh-work)
  • Draw option noAtomLabels and explicit hydrogen works badly
    (github #5453 from DavidACosgrove)
  • Fix integer overflow in RGroupDecomposition strategy GA
    (github #5460 from bp-kelley)
  • Invalid number of radical electrons calculated for [Pr+4]
    (github #5462 from bjonnh-work)
  • CXSmiles isn't properly escaping floating point properties
    (github #5466 from bp-kelley)
  • Fixes "DeprecationWarning: invalid escape sequence \C" when importing EnumerateStereoisomers
    (github #5478 from ricrogz)
  • Fix double to float downcasting warning
    (github #5479 from ricrogz)
Assets 2