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Find Labels in WikiPathways that are IUPAC names and look up the ChemSpider ID

Created: 2013-08-20 04:50:24

This scripts parses a directory with WikiPathways GPML files. For each "label" it checks if the label contains an IUPAC name (using OPSIN), calculated the InChIKey (using JNI-InChI/CDK), and looks up a ChemSpider identifiers (using the ChemSpider web service).

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4506?size=60x60 Nl Egon Willighagen

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  1. Find Labels in WikiPathways that are IUPAC names and look up the ChemSpider ID

    Created by Egon Willighagen on Tuesday 20 August 2013 04:50:24 (UTC)



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  • 4506?size=60x60 Nl Egon Willighagen
    		Monday 12 May 2014 09:35:28 (UTC)

    The GPML files can be downloaded from

    http://wikipathways.org/index.php/Download_Pathways

     

    For example, the pathways for Homo sapiens are found at:

    http://wikipathways.org//wpi/batchDownload.php?species=Homo%20sapiens&fileType=gpml&tag=Curation:AnalysisCollection



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