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Avogadro, Open Chemistry and Semantics

by Technical Leader at Kitware, Inc on Aug 21, 2012

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Avogadro is being rewritten and architected to put semantic chemical meaning at the center of its internal data structures in order to fully support data-centric workflows. Computational and ...

Avogadro is being rewritten and architected to put semantic chemical meaning at the center of its internal data structures in order to fully support data-centric workflows. Computational and experimental chemistry both suffer when semantic meaning is lost; through the use of expressive formats such as CML, along with lightweight data-exchange formats such as JSON, workflows that previously demanded manual intervention to retain semantic meaning can be used. Integration with projects like JUMBO and Open Babel when conversion is required, coupled with codes such as NWChem where direct support for CML is being added, allow for much richer storage, analysis, and indexing of data. As web-based data sources add more semantic structure to their data, Avogadro will take advantage of those resources.

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Avogadro, Open Chemistry and Semantics Avogadro, Open Chemistry and Semantics Presentation Transcript