Internet chemical MIME

The QCRNA database is viewable and searchable with a web browser on the internet and it is also contained as a MySQL database that is easily incorporated with parameter optimization software to allow for the rapid development of specific reaction parameters. Molecular structures can be viewed with the JMOL [47, 48] or MOLDEN [49, 50] programs as viewers for chemical MIME types. If the web browser is JAVA-enabled, then the JMOL software will automatically load as a web applet. Both programs allow the structure to be manipulated, i.e., rotated, scaled, and translated, and allow for measurement of internal coordinates, e.g., bond lengths, angles, and dihedral angles. Similarly, animations of the vibrational frequencies are available and can be viewed with either program. 

Rzepa, H.S., Murray-Rust, R, Whitaker, B.J. The application of chemical multipurpose Internet mail extensions (Chemical MIME) Internet standards to electronic mail and World-Wide Web information exchange, J. Chem. Inf. Comp. Sci. 1998,38, 976-82. D01 10.1021/ci9803233. 

Efforts are currently being undertaken to standardize the MIME types of a number of popular structure and spectral information exchange file formats. Even without the official blessing of the standardization organizations, the proposed chemical MIME data types are already used in a consensual fashion. This topic is continued in Internet-based Computational Chemistry Tools. The article includes an extensive table of the important chemical MIME format identifiers and their corresponding file formats and typical extensions. 

There are two basic mechanisms for transporting a three-dimensional chemical visualization as Internet data as a file with geometric objects or as a chemical MIME structure file. MIME files have been discussed in the previous paragraphs. They offer full chemical information, but only severely limited display choices, restricted to what is available to the local helper application and which, furthermore, cannot be controlled by the author. The transport of information such as orbital shapes, other than atomic coordinates, is not possible with the standard chemical MIME formats. 

CML = chemical markup language ETJC = Electronic Journal of Theoretical Chemistry, HTML = hypertext markup language UC = Internet Journal of Chemistry, MIME = multi-purpose internet mail extensions SGML = standard generalized markup language VRML = virtual reality modeling language. 

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