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Items tagged with "gpml2013a" (3)

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Workflows (3)

Workflow Extracts metabolites from a GPML pathway d... (1)

This Groovy scripts starts with a WikiPathways identifier, downloads the GPML, and uses the Groovy XmlParser to extract metabolites for which it reports the label, and if available, database and identifier.

Created: 2013-08-11 | Last updated: 2013-08-11

Credits: User Egon Willighagen

Workflow 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: User Egon Willighagen

Workflow 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: User Egon Willighagen

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Non-Information Resource URI: http://www.myexperiment.org/tags/3824

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