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Published November 24, 2020 | Version Release_2020_09_2
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rdkit/rdkit: 2020_09_2 (Q3 2020) Release

Description

Release_2020.09.2

(Changes relative to Release_2020.09.1)

Acknowledgements

David Cosgrove, Steven Kearnes, Dan Nealschneider, Dan Skatov, Jaime Rodríguez-Guerra, Ricardo Rodriguez-Schmidt, Paolo Tosco, Kazuya Ujihara, Riccardo Vianello, Shuzhe Wang, 'amateurcat', 'GintasKam'

Bug Fixes:
  • Problem with lifetime linkage of mols and conformers (github #3492 from amateurcat)
  • Traceback when pickling ROMol after BCUT descriptors are calculated (github #3511 from d-b-w)
  • Fix AUTOCORR2D descriptors (github #3512 from ricrogz)
  • SDMolSupplier requires several attempts to load a SDF file in Python 3.6/3.7 (github #3517 from jaimergp)
  • Remove accidentally included boost header (github #3518 from ricrogz)
  • legendheight should be preserved after drawing the molecule (github #3520 from greglandrum)
  • remove the include directive for unused <access/tuptoaster.h> header (github #3525 from rvianello)
  • C++ build fails when configured with RDKIT_USE_BOOST_SERIALIZATION=OFF (github #3529 from rvianello)
  • Newest RDKIT version allowing chemically invalid smiles (github #3531 from GintasKam)
  • Behaviour of generate_aligned_coords for erroneous inputs (github #3539 from dskatov)
  • Drawing artifacts in draw_to_canvas_with_offset (github #3540 from dskatov)
  • Add missing methods to remove SubstanceGroup attributes (github #3547 from greglandrum)
  • Error writing SDF data containing UTF-8 to a StringIO object (github #3553 from greglandrum)
  • correct handling of amide distances for macrocycles (github #3559 from hjuinj)
  • Fix example of SmilesToMol (github #3575 from kazuyaujihara)
  • atom/bond notes handle capital letters incorrectly (github #3577 from greglandrum)

Files

rdkit/rdkit-Release_2020_09_2.zip

Files (60.4 MB)

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