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Quantum Chemistry common data format Q5COST and OpenBabel: A first answer to interoperability in Quantum Chemistry.
Filename: DOC_APL_TechnicalReportCESGA-Q5COST-Openbabel-2007_V0.pdf
Filesize: 582.22 KB
Description:

Abtract: The Q5COST format has been designed and implemented with the aim of develop a Common Data Format for promoting code interoperability in Quantum Chemistry. Open Babel is a chemical toolbox designed to speak the many languages of chemical data. This document try to be a step by step guide about the use of the Q5COST binary format (based on HDF5, a unique technology suite that makes possible the management of extremely large and complex data collections) and how to integrate it on OpenBabel.

Keywords: Quantum Chemistry, Q5COST, OpenBabel,HDF5.


Created On:: 20.06.2008 14:34
Last updated on: 20.06.2008 14:47
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