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Tag: chemspider Licence: by-sa

Workflow Download from ChemSpider using Accurate Mass (2)

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No description

Created: 2007-11-26 | Last updated: 2008-02-05

Credits: User Egon Willighagen

Workflow MassBank to KEGG (1)

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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)

Created: 2009-03-30 | Last updated: 2009-03-30

Credits: User Michael Gerlich

Workflow Download from ChemSpider using Accurate Ma... (1)

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updated version of Download from ChemSpider using Accurate Mass to make use of the new ChemSpider services

Created: 2008-06-11 | Last updated: 2008-06-11

Credits: User Michael Gerlich User Egon Willighagen

Attributions: Workflow Download from ChemSpider using Accurate Mass

Workflow getInchIfromMassBankPeaklist_ChemSpider_wo... (2)

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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

Created: 2008-06-05 | Last updated: 2008-06-16

Credits: User Michael Gerlich

Uploader

Blob Smiles Search of ChemSpider

Created: 2008-02-27 16:21:30 | Last updated: 2012-01-12 21:12:15

Credits: User Paul Dobson

License: Creative Commons Attribution-Share Alike 3.0 Unported License

A Pipeline Pilot protocol to search ChemSpider by structure (smiles string) to illustrate use of the ChemSpider wsdl

File type: XML

Comments: 0 | Viewed: 474 times | Downloaded: 225 times

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Workflow Demo of ChemSpider InChi to SMILES webserv... (1)

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...

Created: 2009-03-28 | Last updated: 2009-03-28

Credits: User David De Roure

Workflow Search InChI in ChemSpider (1)

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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.

Created: 2009-03-30 | Last updated: 2009-03-30

Credits: User Michael Gerlich

Workflow Clustering of Molecular Compounds with Bio... (4)

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This workflow downloads an input set of molecular compounds in SMILES format, using Chemspider service. The most frequent molecular fragments are extracted by means of MoSS tool (see http://www.borgelt.net/moss.html) , in order to obtain a set of features for each compound. Then a clustering and a visual exploration of the input dataset is performed by BioDICE service (see http://biolab.pa.icar.cnr.it/biodice.html), implementing Fast Learning Self-Organized Map (FLSOM) algorithm. Finally the ...

Created: 2013-05-29 | Last updated: 2014-01-09

Credits: User Antonino Fiannaca User Massimo La Rosa

Attributions: Workflow Get compound information Workflow Simple search

Workflow Chemical2URIs (1)

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This workflow will map a chemical name or identifier to uniform resource identifiers (URIs). First the ChemSpider web service is used to map the chemical name to a ChemSpider identifier, then the ChemSpider identifier is mapped to URIs via the Open PHACTS platform.

Created: 2015-08-18

Credits: User Kristina Hettne User Eelke van der Horst Network-member BioSemantics

Workflow Finding nodes in Homo sapiens pathways wit... (1)

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Groovy script to find Homo sapiens metabolites encoded as GPML <Label> with OPSIN and provide ChemSpider identifiers. The results are stored in a report file.

Created: 2014-09-01

Credits: User Egon Willighagen

Attributions: Workflow Finding nodes in Anopheles gambiae pathways with IUPAC names

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