Workflows

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Showing 41 results. Use the filters on the left and the search box below to refine the results.
User: Egon Willighagen

Workflow Download from ChemSpider using Accurate Mass (2)

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Created: 2007-11-26 | Last updated: 2008-02-05

Credits: User Egon Willighagen

Workflow Run XMPP cloud services. (2)

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Basic workflow indicating how a XMPP service can be called with XML input and output. Source code for the activity is available from: github.com/egonw/xws-taverna/tree/master That page explains you how to install the plugin you must install on top of Taverna 2.0. The workflow will not work otherwise.

Created: 2009-04-25 | Last updated: 2010-03-22

Credits: User Egon Willighagen

Workflow Visualize Molecules from DBPedia as Molecu... (3)

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Downloads entries from DBPedia which have a SMILES and creates a molecule table with 2D structures of the hits found with SPARQL.

Created: 2010-03-14

Credits: User Egon Willighagen

Workflow List all algorithms and descriptors an Ope... (2)

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 Uses the OpenTox API 1.1 to discover all the available algorithms and descriptors for a given service.

Created: 2010-04-01 | Last updated: 2010-11-13

Credits: User Egon Willighagen

Workflow Open PDB entries in Jmol for hits found fo... (3)

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Queries Bio2RDF for proteins of which the title contains 'HIV', downloads them using the EMBL webservices and opens them in Bioclipse for visualization with Jmol.

Created: 2010-03-14 | Last updated: 2010-06-23

Credits: User Egon Willighagen

Workflow Lists all Taverna 2 workflows (1)

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Uses Bioclipse and the MyExperiment SPARQL end point.

Created: 2009-08-21 | Last updated: 2009-08-22

Credits: User Egon Willighagen

Workflow Download QSAR data sets using the OpenTox ... (1)

 Bioclipse script that uses the OpenTox API 1.1 to download all QSAR data sets from a given service.

Created: 2010-03-22

Credits: User Egon Willighagen

Workflow Query DBPedia for all entries with an InChI (1)

SPARQL against http://dbpedia.org/sparql that retrieves the first 100 ChemicalCompounds which has an InChI.

Created: 2009-11-20

Credits: User Egon Willighagen

Workflow Kabsch Alignment of Small Molecules (1)

Aligns molecules using the Kabsch alignment and visualizes the results in the Jmol viewer.

Created: 2009-10-30

Credits: User Egon Willighagen

Workflow Download CAS numbers and save as SD file (1)

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Download molecules from a REST services using the CAS registry number, create 3D coordinates and save the results as a MDL SD file.

Created: 2009-10-15

Credits: User Egon Willighagen

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