Substructure Search

Manipulator

This node allows to draw a fragment in the dialog. Upon execution the molecules from the input table are divided into two sets, one with all molecules that contain the fragments, the other with all molecules that do not contain it.

The substructure search matches stereochemistry if defined. The total number of matched substructures is limited to five.

The fragments are passed between JChemPaint and the CDK in SMILES format. Hence, if the fragment string is provided as flow variable, the input must be in SMILES format as well.

Input Ports

  1. Type: Data Table that contains at least one column with CDK molecules.

Output Ports

  1. Type: Data Table with all molecules that contain the fragment.
  2. Type: Data Table with all molecules that do not contain the fragment.

Find here

Community Nodes > CDK

Make sure to have this extension installed:

KNIME-CDK

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