Group: CDK-Taverna

News

1. 

   Dr Kaveh Ostad Ali Askari joined the CDK-Taverna group

   Sunday 05 February 2017 14:17:28 (UTC)
2. 

   Kalai shared Generate Atom Signatures of molecules given SDF as input

   

   Reference: Natural Product-likeness Score and Its Application for Prioritization of Compound Libraries Peter Ertl,* Silvio Roggo, and Ansgar Schuffenhauer Novartis Institutes for BioMedical Research, CH-4002 Basel, Switzerland http://peter-ertl.com/reprints/Ertl-JCIM-48-68-2008.pdf     …

   Friday 13 May 2011 17:14:12 (UTC)
3. 

   Kalai, Christoph Steinbeck, Xiaoliang, and Aniraj joined the CDK-Taverna group
4. 

   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)
5. 

   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 …

   Thursday 26 February 2009 16:31:22 (UTC)
6. 

   Paul Dobson joined the CDK-Taverna group

   Tuesday 20 January 2009 10:01:20 (UTC)
7. 

   Thomasku shared Reaction Enumeration Workflow

   

   This workflow performs a reaction enumeration. Therefore it loads a generic reaction rxn file and two educt lists. This SD-Files contains molecules for the enumeration. The products of the enumerated reaction are stored as Mol Files and a PDF will be created which contains the product molecules.

   Saturday 22 November 2008 16:55:36 (UTC)
8. 

   Thomasku shared Reaction Enumeration Workflow

   

   This workflow performs a reaction enumeration. Therefore it loads a generic reaction rxn file and two educt lists. This SD-Files contains molecules for the enumeration. The products of the enumerated reaction are stored as Mol Files and a PDF will be created which contains the product molecules.

   Friday 21 November 2008 15:25:03 (UTC)
9. 

   Thomasku shared Get ART2A classification result showing the different origins of the vectors

   

   This workflow load an ART2A classifcation results and creates a diagram showing the origin allocation within the different cluster or classes. This is usable for performing a chemical diversity analysis. The result is stored within an PDF which contains a diagram and a table of the classification res …

   Monday 17 November 2008 14:21:26 (UTC)
10. 

    Thomasku shared ART2A Classification Workflow

    

    This workflow loads a vector from a database and performs an ART2A classification. The ART2A classificator contains various options which are changeable within the stored workflow configuration file. There is no UI for these content available.

    Monday 17 November 2008 13:48:21 (UTC)
11. 

    Thomasku shared Calculation of molecular descriptors for molecules loaded from database

    

    This workflow loads iteratively molecules from a database. For each molecule the atom typse are perceived before the hydrogens are added and the aromaticity is detected. Than the QSAR worker calculates the selected descriptors. The result of this calculation is stored in database table.

    Saturday 15 November 2008 15:12:08 (UTC)
12. 

    Thomasku shared Molecular Weight Distribution

    

    This workflow calculates the molecular weight of molecules stored in a postgres sql database with the Pgchem::tigress chemoinformatics cardridge. The cardridge perform the molecular weight calculation. The get a moleculear weight distribution worker creates a chart of the available data.

    Friday 07 November 2008 14:18:34 (UTC)