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Tag: cml generation Licence: by-sa Group: CDK-Taverna

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: User Thomasku

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