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Prototyping a FAIR Digital Object for a Molecular Structure

Powered by the growing interest in FAIR Digital Objects as a minimal standard for FAIR data and services, GO FAIR convened a one and half day hackathon to create a prototype FAIR Digital Object for molecular structure (results on GitHub).

Given the complexity and ubiquity of chemical information throughout science and industry, FAIR Molecules were implemented using existing resources and investigated as a means to show not only interoperation of data, but also data and code (where for example chemical properties can be automatically computed from known molecular structures).

The Hackathon was held January 21-22 in Hamburg at the GFISCO (ZBW), in the days preceding GO FAIR’s Second Annual meeting of Implementation Networks. Those in attendance had complementary expertise ranging from the FAIR Digital Framework, to abstract representations of chemical structure, to chemistry and other scientific metadata, FAIR applications, and tools allowing for easy publication of FAIR Molecules.

Although it was an intellectual challenge to kick-start collaboration between such diverse participants who had not previously met, the Hackathon successfully prototyped a simple FAIR Digital Object for ethyl linoleate and, using the Databiology Platform, demonstrated automated processing by a file conversion algorithm, creating as output, a new machine-created FAIR Molecule.

These results were presented at the IN meeting (slides).