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2021_03_4 (Q1 2021) Release

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@greglandrum greglandrum released this 09 Jul 15:17
· 14 commits to Release_2021_03 since this release

Release_2021.03.4

(Changes relative to Release_2021.03.3)

Acknowledgements

Brian Kelley, Rasmus Lundsgaard, Dan Nealschneider, Ricardo Rodriguez-Schmidt,
Matt Swain, Paolo Tosco, Kazuya Ujihara, Alain Vaucher, 'jungb-basf'

Bug Fixes:

  • EnumerateStereoisomers fail with STEREOANY bonds from molblock
    (github #3759 from TermeHansen)
  • MolFragmentToSmiles with kekuleSmiles=True raises AtomKekulizeException
    (github #3998 from kazuyaujihara)
  • bug in MDLParser.cpp when reading a rxn file in v3000 format that contains agents
    (github #4183 from jungb-basf)
  • allow more recoverable V3000 parsing errors when strictParsing=false
    (github #4210 from greglandrum)
  • Fix a couple of problems with fingerprint count simulation
    (github #4228 from greglandrum)
  • Chem.MolFromSmiles using SmilesParserParams throws exceptions
    (github #4232 from greglandrum)
  • double bonds now have EITHER stereo if no coordinates are present
    (github #4239 from greglandrum)
  • Fix CMakeLists for FileParsers
    (github #4240 from kazuyaujihara)
  • Multiple ATTCHPT entries for one atom handled incorrectly
    (github #4256 from greglandrum)
  • Exception thrown by reionizer when dealing with Mg+2
    (github #4260 from greglandrum)
  • Fallback ring finding failing on molecules with multiple fragments
    (github #4266 from avaucher)
  • FindPotentialStereo() doesn't find marked ring stereo when flagPossible=False
    (github #4279 from greglandrum)
  • The normalization pattern for pyridine N-oxide is not specific enough
    (github #4281 from ptosco)
  • Unreasonable calculation of implicit valence for atoms with query bonds
    (github #4311 from greglandrum)