Browsing School of Technology by Author "Murray-Rust, Peter"
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The Semantics of Chemical Markup Language (CML) for Computational Chemistry : CompChem
Phadungsukanan, Weerapong; Kraft, Markus; Townsend, Joe A; Murray-Rust, Peter (2012-08-07)AbstractThis 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) ...