Molecule grid explorer

Scientific
A searchable molecule grid plus a reactive readout of the checkbox selection, as a DataFrame.

A mols2grid grid of chemical structures with per-cell checkboxes, paired with a render.data_frame table that reflects the current selection – the basic shape for any “browse structures, keep a worklist” cheminformatics app.

Molecule grid explorer

Run it

git clone --depth 1 https://github.com/posit-dev/py-shinywidgets
cd py-shinywidgets/website/gallery/templates/mols2grid-grid-explorer
uv run shiny run app.py

Source: app.py · Open in Shinylive

Try it

  1. Check a few molecule cards (click the card or its checkbox).
  2. Watch the “Selected molecules” table on the right fill with the SMILES/ID/LogS of exactly the checked structures.
  3. Use the Search box (Text or SMARTS mode) to narrow the grid, then check from the filtered set.

Accessors demonstrated

  • grid.selected() – a dict mapping row index (as a string key) to SMILES, for every currently checked structure. Empty dict when nothing is checked.

What to change for your own data

  • Swap MOLS for your own DataFrame; it needs a SMILES column (mols2grid derives the structure images from it).
  • subset= and tooltip= control which columns show on the card face vs. on hover.

Known limitation

rate_policy/rate_delay have no effect on grid.selected() or grid.clicked(): neither accessor declares a default rate policy, and reactive_read’s own rate limit applies to the composite Box, not the inner .grid.widget. See docs/widget-guides/mols2grid/NOTES.md.