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Items tagged with "cml generation" (1)

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Workflows (1)

Taverna 1

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Thomasku

Topological Substructure Search Workflow (1)

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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

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Non-Information Resource URI: http://www.myexperiment.org/tags/1027

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