Sketching a Molecule

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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. Tis can be done in the component's view (open by hovering and clicking the magnifying glass or with F10).

The output format can be changed in the options of the component (double-click the component, or F6).

URL: Ketcher chemical structure editor https://lifescience.opensource.epam.com/ketcher/

Nodes

• Molecule Type Cast3 ×
• RDKit To Molecule2 ×
• Single Selection Configuration2 ×
• Table Row to Variable2 ×
• Variable to Table Row2 ×
• Show all 17 nodes

Extensions

• FeatureKNIME Base Chemistry Types & Nodes
• FeatureKNIME Base nodes
• FeatureKNIME Javasnippet
• FeatureKNIME Quick Forms
• FeatureRDKit Nodes Feature

Links

• No links available