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:
- spectra and analytical data
- computational chemistry
- chemical crystallography and materials
Details of CML and points currently under discussion are now posted on the CML Blog
The latest versions of the schema are available at Sourceforge under CML root
The latest frozen schema is CML2.4 under CML V2.4
A number of constructs in CML1 were DTD-based and are now deprecated so users should consider using CML v2.
began life as the Java Universal Molecular Browser for Objects but is now a Java library that supports validation, reading and writing of CML as well as conversion of several legacy formats to CML and for example a reaction in CML to an animated SVG representation of the reaction. JUMBO has evolved into an extensive Java library supporting all elements in the schema (see CML home on Sourceforge
). Although JUMBO used to be a browser, the preferred approach is to use the Open Source tools Jmol
and JChempaint. See Blue Obelisk
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