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Sketching a molecule

Using the Molecular Sketcher component

This workflow demonstrates the use of the molecular sketcher component, which can be used to draw chemical structures. The component is based on the Molecule Widget node (4.3 and later).

Here, an input molecule (SMILES) is given as flow variable and then modified in the sketcher. The different structures can be compared in the output table of the Concatenate node, where the upper row contains the modified molecule and the lower row the input molecule.

This workflow demonstrates the use of the molecular sketcher component, which can be used to draw ormodify chemical structures. The component is based on the Molecule Widget node (4.3 and later). Create the input molecule as SMILES Modify it in the sketcher Concatenated table containing both, theinput and the modified molecule Convert the input molecule from a string tothe SMILES data format Molecular Sketcher Table Creator Table Rowto Variable Concatenate Molecule Type Cast This workflow demonstrates the use of the molecular sketcher component, which can be used to draw ormodify chemical structures. The component is based on the Molecule Widget node (4.3 and later). Create the input molecule as SMILES Modify it in the sketcher Concatenated table containing both, theinput and the modified molecule Convert the input molecule from a string tothe SMILES data format Molecular Sketcher Table Creator Table Rowto Variable Concatenate Molecule Type Cast

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To use this workflow in KNIME, download it from the below URL and open it in KNIME:

Download Workflow
Created by: alice.krebs
Created at: 2020-11-30
On NodePit since: 2021-12-18
Last update: 2024-04-28
Created with KNIME version: v4.3.0
Tags: CheminformaticsMoleculeSketcherLife Sciences

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