This workflow performs a topological substructure search. The molecules to be searched are loaded from a MDL SD file. The substructure is loaded from a SMILES (workflow input). The matched molecules are converted to CML and for the molecules which do not contain the substructure the InChI is generated.
org.openscience.cdk.applications.taverna.isomorphism.SubstructureFilter
org.openscience.cdk.applications.taverna.smiles.SMILESParser
org.openscience.cdk.applications.taverna.io.ConvertToCMLString
org.openscience.cdk.applications.taverna.inchi.InChIGeneratorWorker
org.openscience.cdk.applications.taverna.io.FileReader