Upcoming features 🚀

[cbouy]

This is a list of upcoming features for mols2grid

🙏 Contributions are very much welcome 🙏

Browser-side renderers for molecules

rdkit-structure-renderer and smilesDrawer.

Easier filtering based on molecular properties

Add a button for calculating descriptors browser-side with RDKit and displaying a range slider for the selected descriptors to filter out molecules that fall outside the range.

Preset JavaScript callbacks

Some preset JavaScript callbacks to perform common actions like

• showing a larger image of the molecule with some descriptors
• displaying the structure in 3D
• opening a link (in a modal window or a new tab) for things like searching a SMILES in pubchem

DataFrame template

Same as viewing a pandas DataFrame with molecule rendered within, but with all the mols2grid features: pagination, search bar for text and substructure query, selection and callbacks. Maybe also toggling on and off some columns and reordering them manually.

Better text search

The current text search is quite buggy as it escapes some regular expressions characters in the query without actually performing a regex search (see list.js issue) . As a consequence you can't search text containing - or # for example.
It's also not possible to exclude words from the search.
It would be great to 1) fix the text search 2) allow some more complex search on specific fields to be performed (i.e. a proper query system with AND, OR, NOT...etc)