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v0.2.0 - 2022/02/10

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@cbouy cbouy released this 10 Feb 14:16
· 134 commits to master since this release

Added

  • cache_selection=True allows to retrieve the checkbox state when re-displaying a grid,
    as long as they have the same name. Fixes #22
  • prerender=False moves the rendering of molecule images from Python to the browser and
    only when the molecule is on the current page, giving a performance boost and allowing
    to process much larger files. Fixes #17
  • substruct_highlight=True highlight the atoms that matched the substructure query when
    using the SMARTS search (only available when prerender=False). Fixes #18
  • Added CSV save option. Exports all the data present in subset and tooltip for the
    current selection
  • Support for .sdf.gz files
  • Added automated tests of the interface, which should prevent future updates from
    breaking things

Changed

  • Python 3.6 is no longer supported
  • Molecule images are now generated by the web browser (see prerender=False argument)
  • The coordinates of the input file are now ignored by default (use_coords=False). This
    change was made to comply with generating images from SMILES string with the browser by
    default.
  • Python callbacks are now automatically registered in Google Colab
  • Javascript callbacks can access RDKit as either RDKit or RDKitModule
  • The "img" field is now available from the callback data
  • The subset parameter now throws an error if "img" is not present
  • Clicking "Check all"/"Uncheck all" should now be faster
  • Bumped RDKit JS version to 2021.9.4 to better support moldrawoptions
  • Installation now requires jinja2>=2.11.0 to prevent an error when given a pathlib.Path
    object instead of a string

Fixed

  • Callbacks now work when selection=False. Fixes: Issue #22
  • Using both transform and style should now display the labels as expected in the
    tooltip
  • Fixed a race condition when clicking checkboxes on different grids
  • Fixed the gap argument not being properly taken into account
  • Automatic resizing of the iframe (used in mols2Grid.display) should now work even
    better