Chemical markup, XML, and the world wide web. 6. CMLReact, an XML vocabulary for chemical reactions

Gemma L Holliday; Peter Murray-Rust; Henry S Rzepa

doi:10.1021/ci0502698

Chemical markup, XML, and the world wide web. 6. CMLReact, an XML vocabulary for chemical reactions

J Chem Inf Model. 2006 Jan-Feb;46(1):145-57. doi: 10.1021/ci0502698.

Authors

Gemma L Holliday¹, Peter Murray-Rust, Henry S Rzepa

Affiliation

¹ Department of Chemistry, Unilever Center for Molecular Informatics, Cambridge, UK.

PMID: 16426051
DOI: 10.1021/ci0502698

Abstract

A set of components (CMLReact) for managing chemical and biochemical reactions has been added to CML. These can be combined to support most of the strategies for the formal representation of reactions. The elements, attributes, and types are formally defined as XMLSchema components, and their semantics are developed. New syntax and semantics in CML are reported and illustrated with 10 examples.