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Items tagged with "workflows" (9)

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Blob An Introduction to Taverna and myExperiment - Backgr...

Created: 2008-08-04 17:49:10

Credits: User Paul Fisher User Franck Tanoh User Katy Wolstencroft

License: Creative Commons Attribution-Share Alike 3.0 Unported License

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File type: PowerPoint presentation

Comments: 0 | Viewed: 100 times | Downloaded: 164 times

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Network-member AstroGrid and the VO

Unique name: astrogrid.org
Created: Tuesday 05 February 2008 19:44:08 (UTC)

This group will enable astronomers and astrophysicists who use the AstroGrid-Taverna workflow system to share their workflows. For more information see the AstroGrid website http://www.astrogrid.org. In addition emerging International Virtual Observatory Alliance (IVOA - see http://www.ivoa.net) efforts in the 'workflow' arena will be referenced.

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Pack Natural product likeness filter


Created: 2011-05-13 19:35:39 | Last updated: 2011-08-29 14:25:47

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    The natural product likeness scorer implemented by Peter Ertl was originally devised to screen large compound libraries for natural product likeness in drug designing studies. His work...

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Workflows (6)
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Workflow Test SoapLab Service Availability (1)

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This workflow tests for all Taverna workflows stored at myExperiment wether theS oapLab services used still exists. For each SOAP/WSDL service it checks wether the SoapLab service can still be accessed. The output is among others a report of accessible SoapLab services inaccessible SoapLab services

Created: 2009-05-29 | Last updated: 2009-05-29

Credits: User Wassinki

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Workflow Test SOAP/WSDL Service Availability (1)

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This workflow tests for all Taverna workflows stored at myExperiment wether the SOAP/WSDL services used still exists. For each SOAP/WSDL service it checks wether the WSDL file is still accessible and whether the operation is still exists. The output is among others a report of accessible services and operation, operations which WSDL file is not accessible, operations which WSDL file still exists, but the operation is not defined anymore. The last set needs to be checked by hand, because...

Created: 2009-05-29

Credits: User Wassinki

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Workflow Generate Atom Signatures of molecules give... (1)

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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    The natural product likeness scorer implemented by Peter Ertl was originally devised to screen large compound libraries for natural product likeness in drug designing studies. His work is re...

Created: 2011-05-13 | Last updated: 2011-05-13

Credits: User Kalai

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Workflow Scoring small molecules for metabolite lik... (2)

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 Prerequisite:   - CDK -Taverna Plugin 0.5.1 http://www.ts-concepts.de/cdk-taverna2/plugin/ - To run this workflow the atom_signatures file of Natural product(NP), Synthetic Molecules(SM) and query structures are needed - This could be generated from GenerateAtomSignatures.t2flow http://www.myexperiment.org/workflows/2120/download?version=1   Description of input ports : NP_file: needs precomputed Atom_signatures of desired Natural product structu...

Created: 2011-05-13 | Last updated: 2012-03-18

Credits: User Kalai

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Workflow Plotting distribution of natural product l... (1)

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 Prerequisite:  CDK -Taverna Plugin 0.5.1 http://www.ts-concepts.de/cdk-taverna2/plugin/ - To run this workflow you need a Score file which is written to text file.  - This could be generated from ScorerActivity.t2flow http://www.myexperiment.org/workflows/2121/download?version=1   Description of input ports : score_file: Path to file name that has pre computed scores. Note: While passing file as input it could be passed as list of many files or single fi...

Created: 2011-05-13 | Last updated: 2011-05-13

Credits: User Kalai

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Workflow Download Structures from PubChem given che... (1)

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This workflow takes the input file containing chemical names and returns a single SDF file of structures. The names are searched against pubchem compounds via e-search. If the compound name is found an XML file containing PubChem ID is returned.The max return compound_ID is set to 1 which could be increased. If the compound name is not found then no ID is returned.  The pubchem compound_ID is then used to download structures from PubChem.  

Created: 2011-05-24 | Last updated: 2011-05-24

Credits: User Kalai User Michael Gerlich

Attributions: Workflow Download Entries from PubChem

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Non-Information Resource URI: http://www.myexperiment.org/tags/572


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