SMILES Data Models

The goal is to design and implement the solution to the Airavata Data Catalog to record the metadata extracted from the Literature, Experimental and Computational data in support of Small Molecule Iconic Isolation Lattices (SMILES) Data. More precisely, this includes the data synchronization with the end-users. Currently, Airavata is extending an open-source project called “open-inventory” with additional features. Airavata uses three individual and unrelated databases to save the Literature data, Experimental data, and Computational data. Having these in usage, the chemical compounds are represented with ambiguous keys and missing data. Therefore, the scientific representation of the compounds with a specific structure; scientific data model (SDM), and related ontology (SDMO) is much better to analyze the behavior of a compound. In particular, a common data model should be used to synchronize the data efficiently.