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Extracts metabolites from GPML pathway fil... (1)
Extracts metabolites from a collection of GPML pathway files downloaded from WikiPathways, and opens structures with IUPAC names in a molecules table, using the CDK and OPSIN.
Created: 2013-08-16
Credits: Egon Willighagen
Find Labels in WikiPathways that are IUPAC... (1)
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).
Created: 2013-08-20
Credits: Egon Willighagen