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2023_03_3 (Q1 2023) Release
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@greglandrum greglandrum released this 17 Aug 05:41
Release_2023_03_3
b598a27

Release_2023.03.3

(Changes relative to Release_2023.03.2)

Acknowledgements

(Note: I'm no longer attempting to manually curate names. If you would like to
see your contribution acknowledged with your name, please set your name in
GitHub)

David Cosgrove, Eloy Félix, Gareth Jones, Eisuke Kawashima, Brian Kelley, Dan
Nealschneider, Ricardo Rodriguez-Schmidt, Paolo Tosco, Riccardo Vianello, Rachel
Walker, thomp-j,

Backwards incompatible changes

  • The CDXML parser now returns mols with reasonable coordinates and in
    the same coordinate axes as the other RDKit file parsers.

Bug Fixes:

  • refactor(python): replace deprecated unittest methods
    (github #6304 from e-kwsm)
  • RDKit hangs indefinitely when parsing not so big molblock
    (github #6434 from eloyfelix)
  • Molecules from CDXML Parser have inverted, unrealistic atomic coordinates
    (github #6461 from greglandrum)
  • CDXML Parser does not preserve information about bond wedging
    (github #6462 from greglandrum)
  • boost::bad_any_cast error when calling getProp on properties set by applyMolListPropsToAtoms<int64_t>
    (github #6465 from rachelnwalker)
  • Allow systems like C/C=N/[H] to be stereogenic with the new chirality code
    (github #6473 from greglandrum)
  • Fix RWMol::addAtom docstring
    (github #6477 from d-b-w)
  • Fix a few broken docstrings
    (github #6480 from ptosco)
  • pin numpy to 1.24.3
    (github #6483 from bp-kelley)
  • CMAKE_INSTALL_PREFIX not honored for Python files installation on Windows
    (github #6485 from ricrogz)
  • Fixed tests that weren't being run in testDepictor.py
    (github #6486 from rachelnwalker)
  • Fixes rdkit-js/issues/347
    (github #6490 from ptosco)
  • Make sure that molecules are shown as images by PandasTools also when DataFrames are truncated horizontally
    (github #6496 from ptosco)
  • fixes #6499
    (github #6500 from ptosco)
  • MolToMolBlock writes "either" stereo for double bonds which shouldn't be stereo
    (github #6502 from ricrogz)
  • Double bonds are not correctly drawn on sulfoximines
    (github #6504 from ptosco)
  • RegistrationHash.GetMolLayers() with v2 tautomer hash does not filter CX extensions
    (github #6505 from ricrogz)
  • Drop the s_m_color_rgb property from MaeWriter
    (github #6511 from ricrogz)
  • update avalontools version to incorporate bug fixes
    (github #6513 from ptosco)
  • update windows DLL CI build config
    (github #6535 from greglandrum)
  • Add MolEnumerator to C#
    (github #6542 from jones-gareth)
  • MolDraw2D: placement of bond or atom labels gets confused when atoms overlap
    (github #6569 from greglandrum)
  • Fix vulnerabilities found by fuzzer.
    (github #6579 from thomp-j)
  • allow building the cartridge against PostgreSQL 16
    (github #6580 from ptosco)
  • Add newline to ConstrainedEmbed docstring.
    (github #6596 from DavidACosgrove)
  • Avoid leaking memory in case exceptions are thrown while generating FPs
    (github #6630 from ptosco)
Assets 2