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Published August 24, 2021 | Version Release_2021_03_5
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rdkit/rdkit: 2021_03_5 (Q1 2021) Release

Description

Release_2021.03.5

(Changes relative to Release_2021.03.4)

Acknowledgements

Jason Biggs, Brian Kelley, Lewis J. Martin, Dan Nealschneider, Ricardo Rodriguez-Schmidt, David Slochower, Paolo Tosco, Maciej Wójcikowski

Bug Fixes:
  • cannot pass drawOptions to MolsToGridImage when using notebook (github #3101 from slochower)
  • call to AvalonTools::set2DCoords results in an assert violation (github #4330 from jasondbiggs)
  • MolBlock writer gives non-stereo double bonds "unspecified" parity (github #4345 from d-b-w)
  • Specified trans stereo being ignored during conformation generation in macrocycles (github #4346 from greglandrum)
  • Two MinGW build fixes and one MSVC build fix (github #4347 from ptosco)
  • Fixes RDK_BUILD_THREADSAFE_SSS=OFF build (github #4349 from ptosco)
  • Three more Windows build fixes (github #4356 from ptosco)
  • Specified grid spacing for ShapeTanimotoDistance is ignored. (github #4364 from greglandrum)
  • Need implicit H cleanup after rdMolEnumerator.Enumerate() (github #4381 from greglandrum)
  • rdMolEnumerator.Enumerate fails on variable attachment points with queries (github #4382 from greglandrum)
  • RDKit reaction produces wrong double bond stereochemistry (github #4410 from mwojcikowski)
  • v2000 SGroups do not generate an "index" property (github #4434 from ricrogz)

Files

rdkit/rdkit-Release_2021_03_5.zip

Files (80.0 MB)

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