Substructure Search

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: Table
   Molecules
   Table that contains at least one column with CDK molecules.

Output ports

1. Type: Table
   Molecules with fragment
   Table with all molecules that contain the fragment.
2. Type: Table
   Molecules without fragment
   Table with all molecules that do not contain the fragment.