This workflow snippet shows a possible way to prepare and visually explore a dataset with molecules. We configure the File Reader node to read the SMILES strings of the input data as smiles format. Next we calculate the basic physico chemical properties using the RDKit Descriptor Calculation node. Then we generate the images of the molecules using the Renderer to Image node. Finally, we combine the Parallel Coordinates Plot and the Tile View nodes in the component "Explore Properties". By combining these two nodes that operate on the same data table in one component, we automatically achieve the interactivity of the combined view. To open the view, simply right-click on the component "Explore Data" and select "Interactive View: Explore Properties" in the dropdown. Requirements: KNIME Base Chemistry Types & Nodes RDKit KNIME Intergration
Used extensions & nodes
Created with KNIME Analytics Platform version 4.3.2
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