A semantic Grid for molecular science

Change log
Murray-Rust, Peter 
Glen, Robert C 
Rzepa, Henry S 
Stewart, James JP 
Townsend, Joseph A 

The properties of molecules have very well defined semantics and allow the creation of a semantic GRID. Markup languages (CML - Chemical Markup Language) and dictionary-based ontologies have been designed to support a wide range of applications, including chemical supply, publication and the safety of compounds. Many properties can be computed by Quantum Mechanical (QM) programs and we have developed a "black-box" system based on XML wrappers for all components. This is installed on a Condor system on which we have computed properties for 250, 000 compounds. The results of this will be available in an OpenData/OpenSource peer-to-peer (P2P) system (WorldWide Molecular Matrix - WWMM).


Proceedings of the 2003 UK e-Science All Hands Meeting, 31st August - 3rd September, Nottingham UK

grid, semantics, CML, XML, Condor, open source, molecules
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