Nowadays, a flood of data is pouring out of computational chemistry packages. The management, sharing and mining of this data is a challenge. The semantic web might provide an elegant way to solve these problems. In this talk we will demonstrate an approach to enrich computational chemistry data using our CSX (chemical semantics XML) framework. Data from three quantum chemistry packages - PSI4, NWChem and Gamess - have been used initially. The generated CSX files can be published and visualized on our web portal http://www.chemsem.com, and even queried by SPARQL. The details of the implementation inside these three quantum chemistry packages will be discussed. The extension to other computational chemistry packages will also be addressed.

Enrichment of computational chemistry data with the semantic web

249th National Meeting (2015)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.