Workflows

Determine the Maximum Common SubStructure ... (1)

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Created: 2009-10-23

Credits: Egon Willighagen

Kabsch Alignment of Small Molecules (1)

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Created: 2009-10-30

Credits: Egon Willighagen

NMR Shift Dereplication benchmark in Jena ... (1)

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Created: 2010-05-14 | Last updated: 2010-05-14

Credits: Samuel Lampa

NMR Shift Dereplication benchmark in Jena ... (1)

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Created: 2010-05-14 | Last updated: 2010-05-14

Credits: Samuel Lampa

NMR Shift Dereplication benchmark in Pelle... (1)

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Created: 2010-05-14 | Last updated: 2010-05-14

Credits: Samuel Lampa

NMR Shift Dereplication benchmark in SWI-P... (1)

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Created: 2010-05-14 | Last updated: 2010-05-14

Credits: Samuel Lampa

NMR Shift Dereplication benchmark in SWI-P... (1)

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Created: 2010-05-14 | Last updated: 2010-05-14

Credits: Samuel Lampa

Resolve an InChIKey on ChemSpider (1)

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 Resolves an InChIKey on ChemSpider and opens the search results in a molecules table.

Created: 2010-06-23 | Last updated: 2010-06-23

Credits: Egon Willighagen

Map a Entrez Gene ID to a Gene Ontology ID (1)

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Created: 2012-01-07

Credits: Egon Willighagen

Find isotopes with a certain exact match (1)

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This script lists all isotopes matching a certain exact mass (given a certain error) and outputs the symbol, atomic number, and exact match of the search hits.

Created: 2013-07-30 | Last updated: 2013-07-31

Credits: Egon Willighagen