Interactive Grid of Molecules

Creates an interactive grid of molecules from a table containing SMILES, for visualization or filtering, using the mols2grid Python library.

You can make simple text searches using the text bar on the bottom right, or make substructure queries by clicking on %%55357%%56590 > SMARTS, and then using the text search again.

Each molecule in the grid can be selected by clicking on the corresponding checkbox, and the selection is automatically exported as a table available in the output. You can also export your selection as a CSV or SMILES file by clicking on ☑.
If you're making selections, a popup window mentioning that "view settings were changed" will open when you close the grid view. Please make sure to click on "Apply settings temporarily", otherwise the selection will not be available in the output table.

Report any bug/issues or provide feedback on the GitHub page of the project:
https://github.com/cbouy/mols2grid/issues

Options

Use CoordGen: Use the CoordGen library to generate the 2D depictions
Remove hydrogens: Remove hydrogens from the depiction
Substructure highlight: Enables substructure highlighting when using SMARTS queries
SMILES column: Column containing SMILES
Number of columns: Number of columns on the grid
Number of rows: Number of rows on the grid
Image width: Width of each image
Image height: Height of each image
Sort by: Reorder the grid so that molecules are sorted according to this specific field
RDKit MolDrawOptions: Set attributes for RDKit's MolDrawOptions (one attribute per line). Example:%%00010addStereoAnnotation=True%%00010%%00010For more info, see https://www.rdkit.org/docs/source/rdkit.Chem.Draw.rdMolDraw2D.html#rdkit.Chem.Draw.rdMolDraw2D.MolDrawOptions
Style items: Apply custom styling based on items values.%%00010Usage: field_name = expression, where expression assigns a CSS style based on a value "x". One assignment per line.%%00010You can either style a specific field (first example), or style the entire item (second example, using "__all__"):%%00010mol_weight = "color: red" if x > 500 else ""%%00010__all__ = "background-color: cyan" if x["mol_weight"] > 500 else ""
Fields displayed: Subset of fields directly displayed on the grid.%%00010Usage: One field per line. Use "img" for the molecule's image.%%00010All fields are stacked vertically following the order given in this list.
Hover tooltip: Fields displayed on a tooltip when hovering a molecule's image.%%00010Usage: One field per line
Transform items: Apply custom transformations to items values before displaying them. Use one transformation per line. Example: %%00010mol_weight = round(x, 2)%%00010logp = "LogP: {:.2f}".format(x)

Interactive Grid of Molecules

Options

Input Ports

Output Ports

Nodes

Extensions

Links

Download