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For Workflow: Topological Substructure Search Workflow
Topological Substructure Search Workflow (1)
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.
Created: 2008-11-06
Credits: Thomasku