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Article ID: 1071 - Last Modified:

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:

  1. In the workflow, add a MAE-to-smiles node and a To report node.
  2. In Reporting mode, in the Layout tab, add a table to the report (drag and drop from the Data set view).
  3. Insert in the "[smiles]" cell (Table- detail row) an Image widget from the Report Items list.
  4. 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.
  5. 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.
  6. Check the view in the Preview tab

Keywords: KNIME, 2-D, output

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