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Research Article

Chemical Markup, XML, and the World Wide Web. 4. CML Schema

Supporting Info

Peter Murray-Rust*^† and Henry S. Rzepa*^‡

Unilever Centre for Molecular Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, England, and Department of Chemistry, Imperial College London, SW7 2AZ, England

J. Chem. Inf. Comput. Sci., 2003, 43 (3), pp 757–772

DOI: 10.1021/ci0256541

Publication Date (Web): April 11, 2003

Corresponding author e-mail: h.rzepa@ic.ac.uk.

†

University of Cambridge.

‡

Imperial College London.

Abstract

A revision to Chemical Markup Language (CML) is presented as a XML Schema compliant form, modularized into nonchemical and chemical components. STMML contains generic concepts for numeric data and scientific units, while CMLCore retains most of the chemical functionality of the original CML 1.0 and extends it by adding handlers for chemical substances, extended bonding models and names. We propose extension via new namespaced components for chemical queries, reactions, spectra, and computational chemistry. The conformance with XML schemas allows much greater control over datatyping, document validation, and structure.

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