The semantics of Chemical Markup Language (CML) for computational chemistry: CompChem

Citations of this article
Mendeley users who have this article in their library.


This paper introduces a subdomain chemistry format for storing computational chemistry data called CompChem. It has been developed based on the design, concepts and methodologies of Chemical Markup Language (CML) by adding computational chemistry semantics on top of the CML Schema. The format allows a wide range of ab initio quantum chemistry calculations of individual molecules to be stored. These calculations include, for example, single point energy calculation, molecular geometry optimization, and vibrational frequency analysis. The paper also describes the supporting infrastructure, such as processing software, dictionaries, validation tools and database repositories. In addition, some of the challenges and difficulties in developing common computational chemistry dictionaries are discussed. The uses of CompChem are illustrated by two practical applications.




Phadungsukanan, W., Kraft, M., Townsend, J. A., & Murray-Rust, P. (2012). The semantics of Chemical Markup Language (CML) for computational chemistry: CompChem. Journal of Cheminformatics, 4(8).

Register to see more suggestions

Mendeley helps you to discover research relevant for your work.

Already have an account?

Save time finding and organizing research with Mendeley

Sign up for free