557 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. Taverna 1 Thomasku Thu Nov 06 16:59:02 UTC 2008 http://www.myexperiment.org/workflows/557/versions/1/previews/full by-sa http://www.myexperiment.org/workflows/557/download/topological_substructure_search_workflow_656956.xml application/vnd.taverna.scufl+xml cdk-taverna reading mdl sd-file smiles parsing substructure search inchi generation cml generation