Cheminformatics and Metabolism Team - Research

CML and CMLSpect

Chemical Markup Language (CML) is an XML language designed to facilitate the creation, interchange, and deposition of chemical information. CML covers many areas of mainstream chemistry including:

• Molecules - structures and properties

• Reactions, including properties and reaction schemes

• Spectra, especially as found in chemical publications (CMLSpect)

• crystallography, especially the interplay of structure and chemistry

• computational chemistry

The Steinbeck group has been closely involved in the development of CML, especially CMLSpect [22]. CMLSpect is heavily used in Bioclipse to handle spectral information.