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Group: metabolomics

Workflow CDK Example (1)

This workflow reads a library from an SD file (change the default value of Read_MDL_SD_File) and identifies those structures that conform to Lipinski's Rule of Five. It then performs a substructure query, represented as SMILES (change the default value on Parse_SMILES), on the structures that pass Lipinski, and creates PNG images of those structures that contain the substructure. The image results will be found in your Taverna Data folder.

Created: 2009-02-26

Credits: User Paul Dobson

Workflow List all Metabolites in WikiPathways (1)

 Looks up all metabolites in WikiPathways using its SPARQL end point.

Created: 2013-03-08 | Last updated: 2013-03-08

Credits: User Egon Willighagen

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