All content

Search filter terms
Filter by category
Filter by type
Filter by tag
Filter by user
Filter by licence
Filter by group
Filter by wsdl
Results per page:
Sort by:
Showing 45 results. Use the filters on the left and the search box below to refine the results.
Tag: chemspider Licence: by-sa

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 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 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 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 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

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

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 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 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 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

Results per page:
Sort by: