This workflow demonstrates how to align molecules according to a substructure, so they are all shown in the same orientation (in this example accoring to the carbocylic acid). The bit of the molecules according to which they should be aligned is drawn in the sketcher component. The resulting SMARTS is used in the RDKit Generate Coords node to change the 2D coordinates of the atoms (set the rendering to SDF by right-clicking on the column header and check the changed coordinates). Required extension: RDKit
Used extensions & nodes
Created with KNIME Analytics Platform version 4.4.0
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