Figure 1

Example workflow and out-port views. Overview of the KNIME-CDK plug-in. a) View of the node repository showing all available nodes. b) Example workflow for descriptor calculation. The molecule library is read in and filtered for structures containing phenol groups before counting the number of hydrogen donors and acceptors (lower path). Simultaneously, MACCS fingerprints and atom signatures are calculated for the atom-filtered molecules (upper path). c) Example row from the out-port view of the Atom Signatures node.