Chemical Markup Language

CML (Chemical Markup Language) is a new approach to managing molecular information using tools such as XML and Java. It was the first domain specific implementation based strictly on XML, the most robust and widely used system for precise information management in many areas. It has been developed over more than a decade by Murray-Rust, Rzepa and others and has been tested in many areas and on a variety of machines.

Chemical information is traditionally stored in many different file types which inhibit reuse of the documents. CML uses XML's portability to help CML developers and chemists design interoperable documents. There are a number of tools that can generate, process and view CML documents. Publishers can distribute chemistry within XML documents by using CML.

CML is capable of supporting a wide range of chemical concepts including:

• molecules
• reactions
• spectra and analytical data
• computational chemistry
• chemical crystallography and materials

Details of CML are now regularly posted on the CML Wiki

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Versioning

The latest versions of the schema are available at Sourceforge under CML root. The latest frozen schema is CML2.2 under CML V2.2. A number of constructs in CML1 were DTD-based and are now deprecated so users should consider using CML v2.

Tools

JUMBO is an extensive Java library supporting all elements in the schema (see CML Wiki. Although Jumbo used to be a browser, the preferred approach is to use the Open Source tools Jmol and JChempaint. See Blue Obelisk.

See also

• List of document markup languages
• Comparison of document markup languages
• Software importing and exporting a valid CML format
  • Bioclipse
  • CDK
  • JOELib
  • OpenBabel
• Joint Committee on Atomic and Molecular Physical Data (another well know standard, especially for spectroscopic data)

References

1. H. S. Rzepa, P. Murray-Rust and B. J. Whitaker The Internet as a Chemical Information Tool , Chem. Soc. Revs, 1997, 1-10. doi:10.1039/CS9972600001
2. P. Murray--Rust and H. S. Rzepa, Chemical Markup, XML, and the Worldwide Web. 1. Basic Principles, J. Chem. Inf. Comput. Sci., 1999, 39, 928-942. doi:10.1021/ci990052b
3. P. Murray--Rust and H. S. Rzepa, Chemical Markup, XML and the World--Wide Web. 2. Information Objects and the CMLDOM, J. Chem. Inf. Comput. Sci., 2001, 41. doi:10.1021/ci000404a
4. G. V. Gkoutos and P. Murray--Rust and S. Rzepa and M. Wright, Chemical Markup, XML, and the World-Wide Web. 3. Toward a Signed Semantic Chemical Web of Trust, J. Chem. Inf. Comput. Sci., 2001, 41, 1124-1130. doi:10.1021/ci000406v
5. E. L. Willighagen, Processing CML Conventions in Java, Internet Journal of Chemistry, 2001, 4. Abstract
6. P. Murray-Rust, H. S. Rzepa and M. Wright, Development of Chemical Markup Language (CML) as a System for Handling Complex Chemical Content, New J. Chem., 2001, 618-634.
7. P. Murray--Rust and H. S. Rzepa, Chemical Markup, XML and the World--Wide Web. 4. CML Schema, J. Chem. Inf. Comput. Sci. 2003, 43, 757-772. doi:10.1021/ci0256541
8. P. Murray--Rust and H. S. Rzepa and J. Williamson and E. L. Willighagen, Chemical Markup, XML and the World--Wide Web. 5. Applications of Chemical Metadata in RSS Aggregators, J. Chem. Inf. Comput. Sci., 2004, 44, 462-469. doi:10.1021/ci034244p
9. G. L. Holliday, P. Murray-Rust, H. S. Rzepa, Chemical Markup, XML and the Worldwide Web. Part 6. CMLReact; An XML Vocabulary for Chemical Reactions, J. Chem. Inf. Mod., 2006, 46, 145-157. doi:10.1021/ci0502698