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.

Options

Sketcher

Use the control options to assemble a structure. If a previously drawn molecule does not show up when opening the dialog, you may need to scroll down the editor pane.

Column with molecules

Select the column that contains the molecules.

Match charges

Matches charges.

Exact match

Exact stereochemistry match: Undefined chiral centers in the query molecule must also be undefined in the target molecule.

Highlight substructure

Highlights all found substructures in the molecules.

Views

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Workflows

• import_helm_monomer_lib_v0.4KNIME Hub

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