Computational Chemistry in XML

CINF 53

Peter Murray-Rust, pm286@cam.ac.uk, Department of Chemistry, Unilever Centre for Molecular Science Informatics, University of Cambridge, Lensfield Road, CB2 1EW Cambridge, United Kingdom, Henry S. Rzepa, h.rzepa@imperial.ac.uk, Department of Chemistry, Imperial College of Science, Technology and Medicine, Exhibition Road, South Kensington, London SW7 2AY, United Kingdom, Joe A Townsend, Department of Chemistry, Unilever Centre for Molecular Science Informatics, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, United Kingdom, and Dan Wilson, wilson@kristall.uni-frankfurt.de, Mineralogisches Institut, Johann Wolfgang Goethe-Universitšat, Senckenberganlage 30, Frankfurt am Main, Germany.
High-throughput computation of the structures and properties of molecules and materials is now supported by a generic infrastructure based on Chemical Markup Language (CML). By converting the input to and output from a code (such as CASTEP, GAMESS, DL-POLY, SIESTA, etc.) it is possible to chain together several operations which can process jobs automatically. This is supported by flexible dictionaries (XML) and ontologies (RDF) to represent computational processes, physical properties, strategies, parameters and algorithms. This can support coarse-grained parallelism, data mining and analysis. XMLisation is either through the additional of CML libraries to the code or transduction of legacy data (stylesheets and parsers). An important benefit is the increased detection of program errors and control of input and output quality.
 

XML in Chemistry
8:30 AM-11:30 AM, Tuesday, 28 March 2006 Georgia World Congress Center -- B302, Oral

Division of Chemical Information

The 231st ACS National Meeting, Atlanta, GA, March 26-30, 2006