KNIME CDK Integration version 1.5.700.v202006231106 by KNIME GmbH, Konstanz and EMBL-EBI, Cambridge
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.
To use this node in KNIME, install KNIME-CDK from the following update site:
A zipped version of the software site can be downloaded here.
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