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` dictionary.
- 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.
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