Chemical Informatics

The aim of this project is to develop a standard format for sharing and exchange of experimental data. It is a IUPAC-CODATA project Task Group on Standardization of Physico-Chemical Property Electronic Data Files. The data should be available from Internet via a central portal DataExplorer. although the project has officially completed, the development still continues.

All tools must be Free, OpenSource and independent of operating system. That is why they are mainly written in Java and the source code is placed at SourceForge (selfml package). The data format (SELFML) is XML. Further information can be found at the page of CML = Chemical Markup Language.

The selfml packages requires a few JAR files. Since these are binary files, their versions retrieved from CVS cannot be used. you can download working versions of these JAR files from here.

SELFML files can be created by EDIP (Electronic Data Input Program). Try its first development version. The page contains user manual.

SELFML requires CAS Registry numbers. this informatino is also stored in an XML file. SourceForge presents sample source code which enables to insert the list of substances into the MySQL database. You can try the search system here.

Friday, 09-Sep-2005 10:19:22 CEST