Group: metabolomics


Data analysis and bioinformatics of metabolomic studies

Created at: Thursday 29 November 2007 11:50:47 (UTC)



  1. 76?size=48x48
    Paul Dobson shared CDK Example
    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 Li …
    Wednesday 08 May 2013 14:51:56 (UTC)
  2. 4506?size=48x48
    Egon Willighagen shared List all Metabolites in WikiPathways
     Looks up all metabolites in WikiPathways using its SPARQL end point.
    Friday 08 March 2013 08:20:40 (UTC)
  3. 76?size=48x48
    Paul Dobson shared Smiles Search of ChemSpider
    A Pipeline Pilot protocol to search ChemSpider by structure ( smile s string) to illustrate use of the ChemSpider wsdl
    Wednesday 04 March 2009 10:01:13 (UTC)
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    Mariebrown created the metabolomics group
    Thursday 29 November 2007 11:50:47 (UTC)

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