Applying the Semantic Web to Computational Chemistry

Chemical Semantics is a new start-up devoted to bringing the Semantic Web to computational chemistry, with a future goal to cover chemical results of other kinds, including experimental. We have created a prototype test bed that enables computational chemists to publish the results of their computations (for example: structure, energies and wave functions of Ab Initio calculations) on servers (powered by semantic triple stores) holding RDF data. In addition, scientists will be able to search across results produced by themselves and other researchers using SPARQL queries and faceted search built on top of it. The semantics of computational chemistry oriented RDF data is defined by an ontology identified as “GC” (Gainesville Core). Gainesville Core defines concepts such as: theoretical models used in computations, molecular systems (as collections of atoms and molecules), molecular arrangements which describe system evolution in time or in phase space and so on. The poster demonstrates the project during its early stage, including a description and demonstration of the prototype portal created by Chemical Semantics. This paper is the concise description of the poster content.