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Published January 21, 2021 | Version Release_2020_09_4
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rdkit/rdkit: 2020_09_4 (Q3 2020) Release

Creators

  • 1. @schrodinger
  • 2. Vernalis Research
  • 3. CozChemIx Limited
  • 4. IBM Research
  • 5. Merck KGaA
  • 6. @reymond-group
  • 7. @firmenich
  • 8. MPI of Molecular Physiology (Dortmund)
  • 9. University of Alabama
  • 10. Kyushu Institute of Technology

Description

Release_2020.09.4

(Changes relative to Release_2020.09.3)

Acknowledgements

Jason Biggs Patrick Buder, Andrew Dalke, Enrico Gandini, Maximilian Greil, Brian Kelley, Luca Naef, António JM Ribeiro, Ricardo Rodriguez Schmidt, Pascal Soveaux, Paolo Tosco, Yutong Zhao, 'Robins', 'sirbiscuit', 'AnPallo', 'noncomputable'

Bug Fixes:
  • Casting int to uint in MorganFingerprintHelper leads to unexpected behaviour. (github #1761 from SiPa13)
  • MolChemicalFeature.GetPos() returns value for molecule's default conformer (github #2530 from greglandrum)
  • PDB output flavor&2 documentation change (github #3089 from adalke)
  • Unidentifiable C++ Exception with FMCS (github #3635 from proteneer)
  • Bump catch2 version to allow builds on Apple M1 (github #3641 from naefl)
  • Segmentation fault when parsing InChI (github #3645 from AnPallo)
  • RDK_BUILD_THREADSAFE_SSS does not work as expected (github #3646 from pascal-soveaux)
  • Disabling MaeParser and CoordGen Support Breaks the Build (github #3648 from proteneer)
  • BondStereo info lost in FragmentOnBonds() (github #3649 from bp-kelley)
  • memory leak when sanitization fails in InChIToMol() (github #3655 from greglandrum)
  • Qt GUI libraries being linked into rdmolops.so when Qt support is enabled (github #3658 from ricrogz)
  • Documentation of Chem.rdmolops.GetMolFrags's frag argument is wrong (github #3670 from noncomputable)
  • fmcs() + bogus input causes engine crash (github #3687 from robins)
  • qmol_from_ctab() with NULL crashes engine (github #3688 from robins)
  • qmol_from_smiles() + bogus input causes engine crash (github #3689 from robins)
  • Check PIL support for tostring and fromstring (github #3690 from sirbiscuit)
  • Pandas AttributeError when rendering Molecule in DataFrame (github #3701 from enricogandini)
  • Memory leak in EnumerateLibrary (github #3702 from jose-mr)
  • Regression in depiction of double bonds in aromatic rings (github #3744 from ptosco)
  • Fix comment to match the code in RemoveHsParameters (github #3747 from jasondbiggs)

Files

rdkit/rdkit-Release_2020_09_4.zip

Files (60.4 MB)

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Additional details

Related works

Is supplement to
https://github.com/rdkit/rdkit/tree/Release_2020_09_4 (URL)