When using KNIME, how can I show structures in 2D in a report created with the Report Designer?
You can show structures in 2D in a report with the following procedure:
- In the workflow, add a MAE-to-smiles node and a To report node.
- In Reporting mode, in the Layout tab, add a table to the report (drag and drop from the Data set view).
- Insert in the "[smiles]" cell (Table- detail row) an Image widget from the Report Items list.
- Configure the widget (using "Edit" on the widget), select "Dynamic image", and press "Select Image Data..." to select the source column (which should be the Smiles column). Delete "[smiles]" if you want just the image and no SMILES. You may want to alter the size of the cell by dragging the border vertically and horizontally if necessary.
- Change the size of the image to something like 300x300, which is done by editing the Data set view (right click → Edit → Parameters), and changing (or creating new Parameters typed as integer if they don't exist yet) the knime-image-height and knime-image-width parameters.
- Check the view in the Preview tab
KNIME, 2-D, output
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