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Published August 4, 2022 | Version Release_2022_03_5
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rdkit/rdkit: 2022_03_5 (Q1 2022) Release

Description

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)

Files

rdkit/rdkit-Release_2022_03_5.zip

Files (80.4 MB)

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