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Items tagged with "inchi" (24)

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Workflows (22)
Taverna 1

Original Uploader

Workflow Search InChI in ChemSpider (v1)

Created: 30/03/09 @ 09:24:33 | Last updated: 30/03/09 @ 09:43:07

Credits: User Michael Gerlich

License: Creative Commons Attribution-Share Alike 3.0 Unported License

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This workflows queries ChemSpider for compound information and compound images. Note that a Chemspider security token is needed in order to access some of the ChemSpider services (receive one by registering at ChemSpider). Possible search terms might be InChI codes, ChemSpider identifiers or names.

Rating: 0.0 / 5 (0 ratings) | Versions: 1 | Reviews: 0 | Comments: 0 | Citations: 0

Viewed: 51 times | Downloaded: 24 times

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Taverna 1

Original Uploader

Workflow Search InChI in NCBI eSearch (pccompound) (v1)

Created: 30/03/09 @ 09:26:25 | Last updated: 30/03/09 @ 09:47:00

Credits: User Michael Gerlich

License: Creative Commons Attribution-Share Alike 3.0 Unported License

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This workflow takes in a search term (e.g. InChI) for search in PubChem pccompound database. The result is an xml file containing summary information about the search term and also a compound image and the compound webpage fetched from Pubchem.

Rating: 0.0 / 5 (0 ratings) | Versions: 1 | Reviews: 0 | Comments: 0 | Citations: 0

Viewed: 93 times | Downloaded: 47 times

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Taverna 1

Original Uploader

Workflow MassBank to KEGG (v1)

Created: 30/03/09 @ 09:30:32 | Last updated: 30/03/09 @ 09:49:13

Credits: User Michael Gerlich

License: Creative Commons Attribution-Share Alike 3.0 Unported License

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Workflow that queries MassBank DB to retrieve database identifiers (KEGG, PubChem, InChI) and continue search with them to retrieve pathways from KEGG for given compound identifier,searches PubChem via eutils and PUG, queries ChemSpider for compound information and image. Note: Usage of ChemSpider web services requires a valid security token - receive one by registering at ChemSpider (look at your profile to see your token)

Rating: 0.0 / 5 (0 ratings) | Versions: 1 | Reviews: 0 | Comments: 0 | Citations: 0

Viewed: 198 times | Downloaded: 0 times

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Taverna 1

Original Uploader

Workflow inchi to Chebi (v1)

Created: 22/05/09 @ 16:07:50

Credits: User Paul Fisher

License: Creative Commons Attribution-Share Alike 3.0 Unported License

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This workflow converts an inchi string to a chebi id.

Rating: 0.0 / 5 (0 ratings) | Versions: 1 | Reviews: 0 | Comments: 0 | Citations: 0

Viewed: 24 times | Downloaded: 2 times

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SPARQL

Original Uploader

Workflow Query DBPedia for all entries with an InChI (v1)

Created: 20/11/09 @ 23:23:35

Credits: User Egon Willighagen

License: Creative Commons Attribution-Share Alike 3.0 Unported License

SPARQL against http://dbpedia.org/sparql that retrieves the first 100 ChemicalCompounds which has an InChI.

Rating: 0.0 / 5 (0 ratings) | Versions: 1 | Reviews: 0 | Comments: 0 | Citations: 0

Viewed: 83 times | Downloaded: 43 times

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Taverna 2

Original Uploader

Workflow Generate inChi (v1)

Created: 09/07/10 @ 10:06:35 | Last updated: 09/07/10 @ 10:08:37

Credits: User Peter Li

License: Creative Commons Attribution-Share Alike 3.0 Unported License

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Generates an inChi string for a given chemical represented by its SMILES string, SDF or MOL file using the inchi web service provided by ChemSpider

Rating: 0.0 / 5 (0 ratings) | Versions: 1 | Reviews: 0 | Comments: 0 | Citations: 0

Viewed: 18 times | Downloaded: 15 times

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Taverna 2

Original Uploader

Workflow Generate InChi key (v1)

Created: 09/07/10 @ 10:45:09 | Last updated: 09/07/10 @ 10:45:11

Credits: User Peter Li

License: Creative Commons Attribution-Share Alike 3.0 Unported License

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Generates an inchi key for a given compound using the inchi web service provided by ChemSpider

Rating: 0.0 / 5 (0 ratings) | Versions: 1 | Reviews: 0 | Comments: 0 | Citations: 0

Viewed: 15 times | Downloaded: 15 times

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Taverna 2

Original Uploader

Workflow InChi key to ChemSpider identifier (v1)

Created: 09/07/10 @ 10:54:07 | Last updated: 09/07/10 @ 10:54:08

Credits: User Peter Li

License: Creative Commons Attribution-Share Alike 3.0 Unported License

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Returns Converts an InChIKey to a ChemSpider ID

Rating: 0.0 / 5 (0 ratings) | Versions: 1 | Reviews: 0 | Comments: 0 | Citations: 0

Viewed: 12 times | Downloaded: 11 times

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Taverna 2

Original Uploader

Workflow InChi key to Inchi string (v1)

Created: 09/07/10 @ 10:58:54 | Last updated: 09/07/10 @ 11:00:16

Credits: User Peter Li

License: Creative Commons Attribution-Share Alike 3.0 Unported License

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Converts an InChI key to an InChI string using the ChemSpider Inchi web service.

Rating: 0.0 / 5 (0 ratings) | Versions: 1 | Reviews: 0 | Comments: 0 | Citations: 0

Viewed: 7 times | Downloaded: 10 times

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Taverna 2

Original Uploader

Workflow InChi key to MOL file (v1)

Created: 09/07/10 @ 11:05:11 | Last updated: 09/07/10 @ 11:05:13

Credits: User Peter Li

License: Creative Commons Attribution-Share Alike 3.0 Unported License

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Returns a MOL file for a given InChi key

Rating: 0.0 / 5 (0 ratings) | Versions: 1 | Reviews: 0 | Comments: 0 | Citations: 0

Viewed: 15 times | Downloaded: 22 times

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Taverna 2

Original Uploader

Workflow InChIToCSID (v1)

Created: 09/07/10 @ 11:09:29 | Last updated: 09/07/10 @ 11:09:31

Credits: User Peter Li

License: Creative Commons Attribution-Share Alike 3.0 Unported License

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Convert InChI to ChemSpider ID

Rating: 0.0 / 5 (0 ratings) | Versions: 1 | Reviews: 0 | Comments: 0 | Citations: 0

Viewed: 8 times | Downloaded: 12 times

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Taverna 2

Original Uploader

Workflow InChIStringToInChiKey (v1)

Created: 09/07/10 @ 11:12:58 | Last updated: 09/07/10 @ 11:23:55

Credits: User Peter Li

License: Creative Commons Attribution-Share Alike 3.0 Unported License

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Converts an InChI string to an InChi key

Rating: 0.0 / 5 (0 ratings) | Versions: 1 | Reviews: 0 | Comments: 0 | Citations: 0

Viewed: 6 times | Downloaded: 11 times

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Taverna 2

Original Uploader

Workflow InChIStringToMolFile (v1)

Created: 09/07/10 @ 11:21:23 | Last updated: 09/07/10 @ 11:23:05

Credits: User Peter Li

License: Creative Commons Attribution-Share Alike 3.0 Unported License

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Converts an InChI string into a MOL file using the Inchi ChemSpider web service

Rating: 0.0 / 5 (0 ratings) | Versions: 1 | Reviews: 0 | Comments: 0 | Citations: 0

Viewed: 7 times | Downloaded: 10 times

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Taverna 2

Original Uploader

Workflow InchiStringToSmiles (v1)

Created: 09/07/10 @ 11:38:59 | Last updated: 09/07/10 @ 11:39:01

Credits: User Peter Li

License: Creative Commons Attribution-Share Alike 3.0 Unported License

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Converts an inchi string into SMILES format

Rating: 0.0 / 5 (0 ratings) | Versions: 1 | Reviews: 0 | Comments: 0 | Citations: 0

Viewed: 10 times | Downloaded: 11 times

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Taverna 2

Original Uploader

Workflow isValidInChiKey (v1)

Created: 09/07/10 @ 11:55:56 | Last updated: 09/07/10 @ 11:55:58

Credits: User Peter Li

License: Creative Commons Attribution-Share Alike 3.0 Unported License

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Checks that specified argument is valid InChIKey. Works for v1.02b InChIKey only.

Rating: 0.0 / 5 (0 ratings) | Versions: 1 | Reviews: 0 | Comments: 0 | Citations: 0

Viewed: 5 times | Downloaded: 13 times

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Taverna 2

Original Uploader

Workflow MolToInchiString (v1)

Created: 09/07/10 @ 12:01:45 | Last updated: 09/07/10 @ 12:01:47

Credits: User Peter Li

License: Creative Commons Attribution-Share Alike 3.0 Unported License

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Converts a MOL file to InChI. Result is v1.02s InChI.

Rating: 0.0 / 5 (0 ratings) | Versions: 1 | Reviews: 0 | Comments: 0 | Citations: 0

Viewed: 5 times | Downloaded: 7 times

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Taverna 2

Original Uploader

Workflow MolToInchiKey (v1)

Created: 09/07/10 @ 12:10:00 | Last updated: 09/07/10 @ 12:10:02

Credits: User Peter Li

License: Creative Commons Attribution-Share Alike 3.0 Unported License

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Converts a MOL file to an InChIKey. Result is v1.02s InChIKey.

Rating: 0.0 / 5 (0 ratings) | Versions: 1 | Reviews: 0 | Comments: 0 | Citations: 0

Viewed: 8 times | Downloaded: 13 times

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Taverna 2

Original Uploader

Workflow SmilesToInchi (v1)

Created: 09/07/10 @ 15:37:08 | Last updated: 09/07/10 @ 15:37:10

Credits: User Peter Li

License: Creative Commons Attribution-Share Alike 3.0 Unported License

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Convert SMILES to InChI. Result is v1.02s InChI.

Rating: 0.0 / 5 (0 ratings) | Versions: 1 | Reviews: 0 | Comments: 0 | Citations: 0

Viewed: 7 times | Downloaded: 6 times

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Taverna 2

Original Uploader

Workflow Convert chemical identifier (v1)

Created: 09/07/10 @ 15:45:53 | Last updated: 09/07/10 @ 15:46:31

Credits: User Peter Li

License: Creative Commons Attribution-Share Alike 3.0 Unported License

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Converts a chemical compound identifier from one format to another using the open babel web service provided by ChemSpider

Rating: 0.0 / 5 (0 ratings) | Versions: 1 | Reviews: 0 | Comments: 0 | Citations: 0

Viewed: 18 times | Downloaded: 12 times

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Taverna 2

Original Uploader

Workflow Get extended compound information for a list of chemspider identifiers (v1)

Created: 12/07/10 @ 10:33:31 | Last updated: 12/07/10 @ 10:34:11

Credits: User Peter Li

License: Creative Commons Attribution-Share Alike 3.0 Unported License

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 Returns information for a given list of chemspider compound identifiers.

Rating: 0.0 / 5 (0 ratings) | Versions: 1 | Reviews: 0 | Comments: 0 | Citations: 0

Viewed: 9 times | Downloaded: 12 times

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Taverna 2

Original Uploader

Workflow Get compound information (v1)

Created: 13/07/10 @ 11:17:08 | Last updated: 13/07/10 @ 11:17:09

Credits: User Peter Li

License: Creative Commons Attribution-Share Alike 3.0 Unported License

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Returns information about a given compound represented by its chemspider id

Rating: 0.0 / 5 (0 ratings) | Versions: 1 | Reviews: 0 | Comments: 0 | Citations: 0

Viewed: 7 times | Downloaded: 11 times

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Taverna 2

Original Uploader

Workflow Get complete chebi entity (v1)

Created: 13/07/10 @ 14:38:12 | Last updated: 13/07/10 @ 14:38:13

Credits: User Peter Li

License: Creative Commons Attribution-Share Alike 3.0 Unported License

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Returns informations for a given compound represented by its chebi identifier

Rating: 0.0 / 5 (0 ratings) | Versions: 1 | Reviews: 0 | Comments: 0 | Citations: 0

Viewed: 6 times | Downloaded: 10 times

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Files (2)

Uploader:

Blob Ondex and Taverna Tutorial

Created: 22/10/09 @ 13:50:53 | Last updated: 22/10/09 @ 13:51:51

Credits: User George

License: Creative Commons Attribution-Share Alike 3.0 Unported License

Biological Data Integration Using Ondex and Taverna: A Tutorial 25/26th November 2009 The University of Manchester The Ondex SABR project (http://ondex.org/sabr.html) invite you to a two-day tutorial that aims to show participants how to use Ondex and Taverna to perform common biological data collection, integration and visualisation tasks.

File type: Word document

Rating: 0.0 / 5 (0 ratings) | Comments: 0 | Viewed: 30 times | Downloaded: 24 times

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Blob KEGG Compounds to Inchi strings

Created: 02/11/09 @ 16:15:39 | Last updated: 02/11/09 @ 16:15:57

Credits: User Paul Fisher User Paul Dobson

License: Creative Commons Attribution-Share Alike 3.0 Unported License

This file contains a list of KEGG compounds which are reffered to by their Inchi strings.

File type: Chemistry Plan

Rating: 0.0 / 5 (0 ratings) | Comments: 0 | Viewed: 13 times | Downloaded: 29 times

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