v0.0.3 - 2021/03/31

CHANGELOG

Added

• SMARTS search: the "🔎" button now lets users choose between a text search or a SMARTS
  search. This relies on RDKit's "MinimalLib" JS wrapper which is still in beta, and will
  likely break at some point. Use at your own risk!
• Sorting: added a "Sort by" button that lets users choose in which order the molecules
  should be listed. Default: by index. Fixes: Issue #7
• MolDrawOptions drawing parameter: this will allow further customization of the drawing
  options.
• Selection: added checkboxes to each cell. Clicking on a checkbox will add the molecule's
  corresponding index and SMILES to the mols2grid.selection dictionnary.
• New input formats: dict and record (list of dicts) are automatically converted to a
  pandas DataFrame when used as input to the MolGrid class. The mols2grid.display
  function only accepts the dict option (since the list format is already used for lists
  of RDKit molecules).
• New input options: mol_col parameter. Adds the ability to directly use an RDKit mol
  instead of relying on a SMILES intermediate. This makes using the 2D coordinates of the
  input mol a possibility, instead of systematically generating new ones. It also allows
  for adding annotations and highlights on drawings. Introduces 2 new parameters:
  • mol_col=None: Column of the dataframe containing RDKit molecules
  • use_coords=True: directly use the coordinates from each molecule, or generate new
    ones

Changed

• The "mols2grid-id" now keeps track of molecules that could not be read by RDKit. This
  makes relying on the index of the corresponding entry more reliable.

Deprecated

Removed

Fixed

• The "mols2grid-id" field is now correctly set in the internal DataFrame and the
  JavaScript List.
• Using the search bar will now only search inside the fields listed in subset and
  tooltip and exclude the img field.
• When using the display function, the height of the iframe is now automatically set
  based on the different parameters, instead of a fixed 600px height. Fixes: Issue #6