In the last 10 years, the Open Babel project has become an open toolbox for chemistry, including widely-used tools for interconversion of molecular data, and a programming toolkit. The ChemSpotlight project leverages Open Babel to automatically extract and annotate a wide variety of chemical files with semantic data. It can be used to prepare a semantic desktop and semantic network database with little effort or extra software. In particular, we will show how it is used to filter and select from computational chemistry output files without creating a database or explicit annotated data store.

Automated molecular data extraction using Open Babel and ChemSpotlight: The Semantic Web and Semantic Desktop

244th National Meeting (2012)

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