Content from the metabolomics group

View Download

Smiles Search of ChemSpider

Created: 2008-02-27 16:21:30 | Last updated: 2012-01-12 21:12:15

Credits: Paul Dobson

License: Creative Commons Attribution-Share Alike 3.0 Unported License

File type: XML

Comments: 0 | Viewed: 519 times | Downloaded: 240 times

CDK Example (1)

• Download

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: Paul Dobson

List all Metabolites in WikiPathways (1)

• Download

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

Credits: Egon Willighagen