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Items tagged with "chemspider" (38)

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Workflows (36)

Taverna 1 Original Uploader Egon Willighagen	Download from ChemSpider using Accurate Mass (v2) Created: 26/11/07 @ 17:16:29 \| Last updated: 05/02/08 @ 12:56:12 Credits: Egon Willighagen License: Creative Commons Attribution-Share Alike 3.0 Unported License No description Rating: 0.0 / 5 (0 ratings) \| Versions: 2 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 215 times \| Downloaded: 95 times Tags (5): accurate mass \| cheminformatics \| chemspider \| mass spectrometry \| metabolomics	View Download (v2)
Taverna 1 Original Uploader Michael Gerlich	getInchIfromMassBankPeaklist_ChemSpider_workflow_withImage (v2) Created: 05/06/08 @ 16:00:38 \| Last updated: 16/06/08 @ 11:40:46 Credits: Michael Gerlich License: Creative Commons Attribution-Share Alike 3.0 Unported License uses InChI's retrieved from a MassBank peaklist query to get compound information about those compounds via querying ChemSpider for information and displaying those results with image Rating: 0.0 / 5 (0 ratings) \| Versions: 2 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 123 times \| Downloaded: 54 times Tags (8): accurate mass \| bioinformatics \| chemspider \| compound info + image \| mass spectrometry \| massbank \| metabolomics \| systems biology	View Download (v2)
Taverna 1 Original Uploader Michael Gerlich	Download from ChemSpider using Accurate Mass revised (v1) Created: 11/06/08 @ 12:13:36 \| Last updated: 11/06/08 @ 12:15:21 Credits: Michael Gerlich Egon Willighagen Attributions: Download from ChemSpider using Accurate Mass License: Creative Commons Attribution-Share Alike 3.0 Unported License updated version of Download from ChemSpider using Accurate Mass to make use of the new ChemSpider services Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 94 times \| Downloaded: 42 times Tags (4): accurate mass \| chemspider \| mass spectrometry \| metabolomics	View Download (v1)
Excel 2007 Macro-Enabled Workbook Original Uploader David De Roure	Demo of ChemSpider InChi to SMILES webservice invoked from Excel (v1) Created: 28/03/09 @ 18:38:07 \| Last updated: 28/03/09 @ 19:13:05 Credits: David De Roure License: Creative Commons Attribution-Share Alike 3.0 Unported License This demo was created in Excel 2007, with the Office XP Webservices toolkit. Using the spreadsheet, the formula InChiToSMILES invokes the corresponding ChemSpider web service. How I made this: 1. Installed Office XP Webservices toolkit from the Microsoft Download Center. 2. In Excel 2007 I turned on the Developer tab (hit Office button, then Excel options). 3. In the Developer ribbon I selected Visual Basic 4. In Tools->Web Services References I selected Web Service URL and ente... Rating: 5.0 / 5 (2 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 1 \| Citations: 0 Viewed: 154 times \| Downloaded: 98 times Tags (5): chemspider \| demo \| excel \| spreadflow \| spreadsheet	View Download (v1)
Taverna 1 Original Uploader Michael Gerlich	Search InChI in ChemSpider (v1) Created: 30/03/09 @ 09:24:33 \| Last updated: 30/03/09 @ 09:43:07 Credits: Michael Gerlich License: Creative Commons Attribution-Share Alike 3.0 Unported License 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: 49 times \| Downloaded: 22 times Tags (6): chemspider \| compound \| compound info + image \| image \| inchi \| list	View Download (v1)
Taverna 1 Original Uploader Michael Gerlich	MassBank to KEGG (v1) Created: 30/03/09 @ 09:30:32 \| Last updated: 30/03/09 @ 09:49:13 Credits: Michael Gerlich License: Creative Commons Attribution-Share Alike 3.0 Unported License 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: 193 times \| Downloaded: 0 times Tags (21): bget \| bioinformatics \| chemspider \| compound \| compound info + image \| database \| eutils \| image \| inchi \| information \| mass spectrometry \| massbank \| metabolomics \| ncbi \| pathway \| pccompound \| pubchem \| pug \| search \| summary \| xml	View
Bioclipse Scripting Language Original Uploader Egon Willighagen	Resolve an InChIKey on ChemSpider (v1) Created: 23/06/10 @ 21:16:09 \| Last updated: 23/06/10 @ 21:16:10 Credits: Egon Willighagen License: Creative Commons Attribution-Share Alike 3.0 Unported License Resolves an InChIKey on ChemSpider and opens the search results in a molecules table. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 15 times \| Downloaded: 8 times Tags (4): bioclipse \| chemspider \| inchikey \| search	View Download (v1)
Taverna 2 Original Uploader Peter Li	Generate inChi information (v1) Created: 09/07/10 @ 10:22:29 \| Last updated: 09/07/10 @ 10:23:47 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Uses the GenerateInchiInfo web service operation from ChemSpider to generate information relating to the InChi string for a given chemical compound Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 9 times \| Downloaded: 19 times Tags (3): cheminformatics \| chemspider \| smiles	View Download (v1)
Taverna 2 Original Uploader Peter Li	Generate inChi (v1) Created: 09/07/10 @ 10:06:35 \| Last updated: 09/07/10 @ 10:08:37 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License 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: 17 times \| Downloaded: 13 times Tags (4): cheminformatics \| chemspider \| inchi \| smiles	View Download (v1)
Taverna 2 Original Uploader Peter Li	Generate InChi key (v1) Created: 09/07/10 @ 10:45:09 \| Last updated: 09/07/10 @ 10:45:11 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License 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: 12 times \| Downloaded: 13 times Tags (4): cheminformatics \| chemspider \| inchi \| smiles	View Download (v1)
Taverna 2 Original Uploader Peter Li	InChi key to ChemSpider identifier (v1) Created: 09/07/10 @ 10:54:07 \| Last updated: 09/07/10 @ 10:54:08 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Returns Converts an InChIKey to a ChemSpider ID Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 11 times \| Downloaded: 10 times Tags (4): cheminformatics \| chemspider \| inchi \| smiles	View Download (v1)
Taverna 2 Original Uploader Peter Li	InChi key to Inchi string (v1) Created: 09/07/10 @ 10:58:54 \| Last updated: 09/07/10 @ 11:00:16 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License 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 Tags (4): cheminformatics \| chemspider \| inchi \| smiles	View Download (v1)
Taverna 2 Original Uploader Peter Li	InChi key to MOL file (v1) Created: 09/07/10 @ 11:05:11 \| Last updated: 09/07/10 @ 11:05:13 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License 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 Tags (4): cheminformatics \| chemspider \| inchi \| smiles	View Download (v1)
Taverna 2 Original Uploader Peter Li	InChIToCSID (v1) Created: 09/07/10 @ 11:09:29 \| Last updated: 09/07/10 @ 11:09:31 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Convert InChI to ChemSpider ID Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 7 times \| Downloaded: 11 times Tags (3): cheminformatics \| chemspider \| inchi	View Download (v1)
Taverna 2 Original Uploader Peter Li	InChIStringToInChiKey (v1) Created: 09/07/10 @ 11:12:58 \| Last updated: 09/07/10 @ 11:23:55 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Converts an InChI string to an InChi key Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 5 times \| Downloaded: 9 times Tags (3): cheminformatics \| chemspider \| inchi	View Download (v1)
Taverna 2 Original Uploader Peter Li	InChIStringToMolFile (v1) Created: 09/07/10 @ 11:21:23 \| Last updated: 09/07/10 @ 11:23:05 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License 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: 8 times Tags (3): cheminformatics \| chemspider \| inchi	View Download (v1)
Taverna 2 Original Uploader Peter Li	InchiStringToSmiles (v1) Created: 09/07/10 @ 11:38:59 \| Last updated: 09/07/10 @ 11:39:01 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License 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: 10 times Tags (4): cheminformatics \| chemspider \| inchi \| smiles	View Download (v1)
Taverna 2 Original Uploader Peter Li	isValidInChiKey (v1) Created: 09/07/10 @ 11:55:56 \| Last updated: 09/07/10 @ 11:55:58 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License 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 Tags (3): cheminformatics \| chemspider \| inchi	View Download (v1)
Taverna 2 Original Uploader Peter Li	MolToInchiString (v1) Created: 09/07/10 @ 12:01:45 \| Last updated: 09/07/10 @ 12:01:47 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License 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: 4 times \| Downloaded: 7 times Tags (3): cheminformatics \| chemspider \| inchi	View Download (v1)
Taverna 2 Original Uploader Peter Li	MolToInchiKey (v1) Created: 09/07/10 @ 12:10:00 \| Last updated: 09/07/10 @ 12:10:02 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License 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: 12 times Tags (3): cheminformatics \| chemspider \| inchi	View Download (v1)
Taverna 2 Original Uploader Peter Li	SmilesToInchi (v1) Created: 09/07/10 @ 15:37:08 \| Last updated: 09/07/10 @ 15:37:10 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Convert SMILES to InChI. Result is v1.02s InChI. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 6 times \| Downloaded: 6 times Tags (4): cheminformatics \| chemspider \| inchi \| smiles	View Download (v1)
Taverna 2 Original Uploader Peter Li	Convert chemical identifier (v1) Created: 09/07/10 @ 15:45:53 \| Last updated: 09/07/10 @ 15:46:31 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License 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: 14 times \| Downloaded: 10 times Tags (6): cheminformatics \| chemspider \| format_conversion \| inchi \| openbabel \| smiles	View Download (v1)
Taverna 2 Original Uploader Peter Li	Get list of chemspider databases (v1) Created: 12/07/10 @ 09:53:38 \| Last updated: 12/07/10 @ 09:53:40 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Returns a list of databases catalogedReturns a list of databases cataloged by ChemSpider Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 8 times \| Downloaded: 9 times Tags (3): cheminformatics \| chemspider \| database	View Download (v1)
Taverna 2 Original Uploader Peter Li	Get extended compound information (v1) Created: 12/07/10 @ 10:06:37 \| Last updated: 12/07/10 @ 10:06:39 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Returns information from chemspider for a given chemical represented by its chemspider identifier Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 10 times \| Downloaded: 10 times Tags (3): cheminformatics \| chemspider \| smiles	View Download (v1)
Taverna 2 Original Uploader Peter Li	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: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License 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: 11 times Tags (4): cheminformatics \| chemspider \| inchi \| smiles	View Download (v1)
Taverna 2 Original Uploader Peter Li	Get ChemSpider record in MOL format (v1) Created: 12/07/10 @ 10:47:44 \| Last updated: 12/07/10 @ 10:47:46 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Returns ChemSpider record in MOL format or empty string in case of failure. Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 8 times \| Downloaded: 12 times Tags (2): cheminformatics \| chemspider	View Download (v1)
Taverna 2 Original Uploader Peter Li	Get spectra information (v1) Created: 13/07/10 @ 09:32:27 \| Last updated: 13/07/10 @ 09:32:28 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Returns information about the spectra stored in ChemSpider Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 9 times \| Downloaded: 8 times Tags (3): cheminformatics \| chemspider \| mass_spectrometry	View Download (v1)
Taverna 2 Original Uploader Peter Li	Get compound spectra information (v1) Created: 13/07/10 @ 09:42:03 \| Last updated: 13/07/10 @ 09:42:04 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Returns information about spectra stored in ChemSpider for a given compound represented by its chemspider identifier Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 7 times \| Downloaded: 10 times Tags (3): cheminformatics \| chemspider \| mass_spectrometry	View Download (v1)
Taverna 2 Original Uploader Peter Li	Get spectrum information (v1) Created: 13/07/10 @ 09:48:50 \| Last updated: 13/07/10 @ 09:48:51 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Returns information about a spectrum identified by its chemspider spectrum identifier Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 7 times \| Downloaded: 7 times Tags (3): cheminformatics \| chemspider \| mass_spectrometry	View Download (v1)
Taverna 2 Original Uploader Peter Li	Asynchronous chemspider simple search (v1) Created: 13/07/10 @ 11:08:34 \| Last updated: 13/07/10 @ 11:08:35 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Performs an asynchronous simple search on ChemSpider Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 14 times \| Downloaded: 10 times Tags (2): cheminformatics \| chemspider	View Download (v1)
Taverna 2 Original Uploader Peter Li	Get compound information (v1) Created: 13/07/10 @ 11:17:08 \| Last updated: 13/07/10 @ 11:17:09 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License 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: 6 times \| Downloaded: 8 times Tags (4): cheminformatics \| chemspider \| inchi \| smiles	View Download (v1)
Taverna 2 Original Uploader Peter Li	Get compound thumbnail (v1) Created: 13/07/10 @ 11:29:03 \| Last updated: 13/07/10 @ 11:29:04 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Returns a small image of the 2D structure of given chemical compound represented by its chemspider identifier Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 18 times \| Downloaded: 8 times Tags (3): cheminformatics \| chemspider \| image	View Download (v1)
Taverna 2 Original Uploader Peter Li	Get structure synonyms (v1) Created: 13/07/10 @ 11:38:56 \| Last updated: 13/07/10 @ 11:38:57 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Returns synonyms for a given compound represented by a MOL fileReturns synonyms for a given compound Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 13 times \| Downloaded: 11 times Tags (2): cheminformatics \| chemspider	View Download (v1)
Taverna 2 Original Uploader Peter Li	chemspider identifier to MOL format (v1) Created: 13/07/10 @ 13:52:02 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Returns the MOL file for a given compound represented by its chemspider identifier Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 11 times \| Downloaded: 17 times Tags (2): cheminformatics \| chemspider	View Download (v1)
Taverna 2 Original Uploader Peter Li	Asynchronous chemspider search by formula (v1) Created: 13/07/10 @ 14:15:41 \| Last updated: 13/07/10 @ 14:16:17 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Performs an asynchronous search on ChemSpider by molecular formula Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 12 times \| Downloaded: 8 times Tags (3): cheminformatics \| chemspider \| mass_spectrometry	View Download (v1)
Taverna 2 Original Uploader Peter Li	Simple search (v1) Created: 13/07/10 @ 15:18:44 \| Last updated: 13/07/10 @ 15:18:45 Credits: Peter Li License: Creative Commons Attribution-Share Alike 3.0 Unported License Performs a lite search on ChemSpider Rating: 0.0 / 5 (0 ratings) \| Versions: 1 \| Reviews: 0 \| Comments: 0 \| Citations: 0 Viewed: 75 times \| Downloaded: 11 times Tags (2): cheminformatics \| chemspider	View Download (v1)

Packs (1)

Creator:

Peter Li

Example PubChem, ChEBI and ChemSpider workflows

Created: 23/07/10 @ 11:13:09 | Last updated: 23/07/10 @ 11:21:05

This pack contains example pipelines showing how the PubChem, ChEBI and ChemSpider web services can be called from Taverna workflows. Descriptions of the operations found in the PubChem, ChEBI and ChemSpider web services are available at http://www.taverna.org.uk/introduction/related-projects/chemtaverna/chemistry-web-services.

40 items in this pack

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