Traditional chemistry databases are siloed off as far as the data are concerned, and require, as an additional component, a specific user interface to access these data. Furthermore, this access is often an either-or proposition in that it either allows usage by a human on a compound-by-compound basis, or download of datasets in bulk from computer to computer. The Chemical Identifier Resolver (CIR) of the NCI/CADD Group, in contrast, allows direct access into its entire data store of currently 120 million structure records as well as to its chemical transformation capabilities. Access is by straightforward URLs that can be put together as easily by a human as by other web services, programming packages or scripting languages. We will present how CIR can be used to represent chemical structure data from, or through, InChI[Keys], chemical names, IUPAC names, SMILES, tautomeric forms, many different chemical file formats as well as calculated (physicochemical) properties.

Representing chemical information by URLs: The chemical identifier resolver as a general chemoinformatics tool

243rd National Meeting (2012)

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