KNIME CDK Integration version 1.5.700.v201711101057 by KNIME GmbH, Konstanz and EMBL-EBI, Cambridge
Creates new columns holding the calculated WHIM molecular properties computed for each fully configured 3D structure. The computations are based on the CDK toolkit. For unconnected molecules, only the largest fragment is used by the descriptor.
To use this node in KNIME, install KNIME CDK Integration from the following update site: