ChemSpider Webservices

Quick Overview

The ChemSpider webservices are a powerful suite of tools that provide access to many of the commonly used features of ChemSpider through Application Programming Interfaces (APIs). The webservices make it possible to enrich your Apps, your website, your in-house data systems and data workflow tools (e.g. KNIME, PipelinePilot) with data from ChemSpider. Making it easy to quickly add new functionality and answer new questions, for example:

  • Use our name to structure service to allow a user to enter a name or other identifier and return a chemical structure
  • Search for all the structures with a particular molecular mass or molecular formula
  • Allow a user to draw a structure and search for more information

For a more in-depth listing of the webservices that we offer see our Webservices overview page

For Developers

ChemSpider webservices support access using both SOAP and REST protocols. While some webservices are free, others must be licenced for commercial applications (for Academic/non-commercial use please contact us to discuss access). For examples of how the API can be used (including calling webservices from .Net, Java and Python applications) see the Examples of ChemSpider API usesection below

Some operations require a security token; to obtain a token please complete the registration process –when you are registered the Security Token is listed on the Profile page. For web services which require a “Service Subscriber” role, then email us above to discuss upgrading your user account.

Powerful Mass Spectrometry and Search web services include:

  • Search by molecular mass or elemental composition within ChemSpider or within particular data source(s)
  • Search by chemical identifier
  • Retrieving information about ChemSpider record(s)
  • Retrieving chemical structure thumbnail
Full details of the MassSpec API and demo Full details of the Search API and demo

Spectra web services include:

  • Returns all Open Data spectral information from ChemSpider
  • Return spectral information on a compound
  • Returns identified spectra
Full details of the Spectra web services

InChI and Generic chemical web services include:

  • Generation of a SMILES from a chemical structure
  • Generation of a chemical structure from a SMILES
  • Generation of an InChI from a chemical structure
  • Generation of a chemical structure from an InChI
  • Conversion between chemical data formats using OpenBabel
Full details of the InChI web services and demo If you would like ChemSpider to provide additional API functions, please email us as above and we’ll be happy to discuss if these can be provided.

Examples of ChemSpider API use

Below are some examples of the application of the web services above. Please note that you should URI encode any parameters that are passed into the ChemSpider webservices or you may get spurious results.

Perl script:

See Example of ChemSpider web service use blog post for an example of a Perl script which access the SimpleSearch operation of the Search webservice
  • Java:

    See How to use ChemSpider webservices when programming with java blog post for how to make a java library based on the WSDL of ChemSpider’s web services (or download a ready made one) and for examples of its use.
  • Excel 2007 spreadsheet:

    See Demo of ChemSpider InChi to SMILES webservice invoked from Excel for a description of how to use the Office XP WebServices toolkit, and Visual Basic to set up a function in Excel which calls the InChIToSMILES operation of the InChI webservice
  • KNIME:

    See How to use ChemSpider webservices from Knime blog post for how to incorporate a call to a ChemSpider webservice to a KNIME workflow
  • .Net Client API for the ChemSpider Search web service:

    See New RSC ChemSpider search add-in for Accelrys Draw blog post to download a Visual Basic solution which contains a library for accessing the ChemSpider Search web service
  • Python wrapper:

    See ChemSpiPy blog post describing how to use the ChemSpider API with a Python wrapper
  • HTML search form:

    See Web API Example if you are a web developer who wants to incorporate a form into your own website which will perform an advanced search of ChemSpider using the Web API which will:
    • Search ChemSpider by structure or substructure
    • Search ChemSpider by chemical identifier
    • Search ChemSpider by molecular formula or molecular weight
    • Search ChemSpider by one of the predicted properties
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