Tag Results

Items tagged with "chemspider" (46)

Note: some items may not be visible to you, due to viewing permissions.


Files (1)
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: 507 times | Downloaded: 237 times

Tags:

Packs (1)
Creator

Pack Example PubChem, ChEBI and ChemSpider workflows


Created: 2010-07-23 11:13:09 | Last updated: 2010-07-23 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

Comments: 0 | Viewed: 107 times | Downloaded: 33 times

Tags:

Workflows (44)

Workflow Download from ChemSpider using Accurate Mass (2)

Thumb
No description

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

Credits: User Egon Willighagen

Workflow getInchIfromMassBankPeaklist_ChemSpider_wo... (2)

Thumb
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

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

Thumb
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 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)

Thumb
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 MassBank to KEGG (1)

Thumb
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 Resolve an InChIKey on ChemSpider (1)

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

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

Credits: User Egon Willighagen

Uploader

Workflow Generate inChi information (1)

Thumb
Uses the GenerateInchiInfo web service operation from ChemSpider to generate information relating to the InChi string for a given chemical compound

Created: 2010-07-09 | Last updated: 2010-07-09

Credits: User Peter Li

Uploader

Workflow Generate inChi (1)

Thumb
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

Created: 2010-07-09 | Last updated: 2010-07-09

Credits: User Peter Li

Uploader

Workflow Generate InChi key (1)

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

Created: 2010-07-09 | Last updated: 2010-07-09

Credits: User Peter Li

Uploader

Workflow InChi key to ChemSpider identifier (1)

Thumb
Returns Converts an InChIKey to a ChemSpider ID

Created: 2010-07-09 | Last updated: 2010-07-09

Credits: User Peter Li

Uploader

Workflow InChi key to Inchi string (1)

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

Created: 2010-07-09 | Last updated: 2010-07-09

Credits: User Peter Li

Uploader

Workflow InChi key to MOL file (1)

Thumb
Returns a MOL file for a given InChi key

Created: 2010-07-09 | Last updated: 2010-07-09

Credits: User Peter Li

Uploader

Workflow InChIToCSID (1)

Thumb
Convert InChI to ChemSpider ID

Created: 2010-07-09 | Last updated: 2010-07-09

Credits: User Peter Li

Uploader

Workflow InChIStringToInChiKey (1)

Thumb
Converts an InChI string to an InChi key

Created: 2010-07-09 | Last updated: 2010-07-09

Credits: User Peter Li

Uploader

Workflow InChIStringToMolFile (1)

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

Created: 2010-07-09 | Last updated: 2010-07-09

Credits: User Peter Li

Uploader

Workflow InchiStringToSmiles (1)

Thumb
Converts an inchi string into SMILES format

Created: 2010-07-09 | Last updated: 2010-07-09

Credits: User Peter Li

Uploader

Workflow isValidInChiKey (1)

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

Created: 2010-07-09 | Last updated: 2010-07-09

Credits: User Peter Li

Uploader

Workflow MolToInchiString (1)

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

Created: 2010-07-09 | Last updated: 2010-07-09

Credits: User Peter Li

Uploader

Workflow MolToInchiKey (1)

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

Created: 2010-07-09 | Last updated: 2010-07-09

Credits: User Peter Li

Uploader

Workflow SmilesToInchi (1)

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

Created: 2010-07-09 | Last updated: 2010-07-09

Credits: User Peter Li

Uploader

Workflow Convert chemical identifier (1)

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

Created: 2010-07-09 | Last updated: 2010-07-09

Credits: User Peter Li

Uploader

Workflow Get list of chemspider databases (1)

Thumb
Returns a list of databases catalogedReturns a list of databases cataloged by ChemSpider

Created: 2010-07-12 | Last updated: 2010-07-12

Credits: User Peter Li

Uploader

Workflow Get extended compound information (1)

Thumb
Returns information from chemspider for a given chemical represented by its chemspider identifier

Created: 2010-07-12 | Last updated: 2010-07-12

Credits: User Peter Li

Uploader

Workflow Get extended compound information for a li... (1)

Thumb
 Returns information for a given list of chemspider compound identifiers.

Created: 2010-07-12 | Last updated: 2010-07-12

Credits: User Peter Li

Uploader

Workflow Get ChemSpider record in MOL format (1)

Thumb
Returns ChemSpider record in MOL format or empty string in case of failure.

Created: 2010-07-12 | Last updated: 2010-07-12

Credits: User Peter Li

Uploader

Workflow Get spectra information (1)

Thumb
Returns information about the spectra stored in ChemSpider

Created: 2010-07-13 | Last updated: 2010-07-13

Credits: User Peter Li

Uploader

Workflow Get compound spectra information (1)

Thumb
Returns information about spectra stored in ChemSpider for a given compound represented by its chemspider identifier

Created: 2010-07-13 | Last updated: 2010-07-13

Credits: User Peter Li

Uploader

Workflow Get spectrum information (1)

Thumb
Returns information about a spectrum identified by its chemspider spectrum identifier

Created: 2010-07-13 | Last updated: 2010-07-13

Credits: User Peter Li

Uploader

Workflow Asynchronous chemspider simple search (1)

Thumb
Performs an asynchronous simple search on ChemSpider

Created: 2010-07-13 | Last updated: 2010-07-13

Credits: User Peter Li

Uploader

Workflow Get compound information (1)

Thumb
Returns information about a given compound represented by its chemspider id

Created: 2010-07-13 | Last updated: 2010-07-13

Credits: User Peter Li

Uploader

Workflow Get compound thumbnail (1)

Thumb
Returns a small image of the 2D structure of given chemical compound represented by its chemspider identifier

Created: 2010-07-13 | Last updated: 2010-07-13

Credits: User Peter Li

Uploader

Workflow Get structure synonyms (1)

Thumb
Returns synonyms for a given compound represented by a MOL fileReturns synonyms for a given compound

Created: 2010-07-13 | Last updated: 2010-07-13

Credits: User Peter Li

Uploader

Workflow chemspider identifier to MOL format (1)

Thumb
Returns the MOL file for a given compound represented by its chemspider identifier

Created: 2010-07-13

Credits: User Peter Li

Uploader

Workflow Asynchronous chemspider search by formula (1)

Thumb
Performs an asynchronous search on ChemSpider by molecular formula

Created: 2010-07-13 | Last updated: 2010-07-13

Credits: User Peter Li

Uploader

Workflow Simple search (1)

Thumb
Performs a lite search on ChemSpider

Created: 2010-07-13 | Last updated: 2010-07-13

Credits: User Peter Li

Workflow List all sources from which metabolite ide... (1)

Thumb
 List all sources from which metabolite identifiers are used, sorted by use.

Created: 2013-03-08

Credits: User Egon Willighagen

Workflow Text-mining using OSCAR to obtain a list o... (1)

Thumb
This service extracts chemical names from text and obtains identifiers for these names. It outputs a HTML string that can be opened in a browser providing a table of information and links to ChemSpider.Known issues - Character limit ~3000 - Unable to produce InChIs or CSID for some names - Error sometimes encountered when a trivial and systematic name for the same compound are used - Some issues with identifiers being recognised but not able to be processedrequires access ...

Created: 2013-04-18

Credits: User Michael Smith User Mark Borkum

Attributions: Workflow InChIToCSID

Workflow From molecule name to SMILE and InchI usin... (2)

From molecule name to smile and inchi using chemspider. If the name cannot be matched to a chemspider identifier, the molecule name will appear in the results with an empty line. The output is a tab separated file.

Created: 2013-05-21 | Last updated: 2013-05-21

Credits: User Luna De Ferrari

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

Thumb
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 Find Labels in WikiPathways that are IUPAC... (1)

Thumb
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

Workflow Finding nodes in Anopheles gambiae pathway... (1)

Thumb
Groovy script to find Anopheles g. metabolites encoded as GPML <Label> with OPSIN and provide ChemSpider identifiers.

Created: 2014-08-24

Credits: User Egon Willighagen

Attributions: Workflow Extracts metabolites from GPML pathway files downloaded from WikiPathways

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

Thumb
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

Workflow Chemical2URIs (1)

Thumb
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

What is this?

Linked Data

Non-Information Resource URI: http://www.myexperiment.org/tags/641


Alternative Formats

HTML
RDF
XML