Chemical Data Exchange Protocols

Representing chemical substances in structure form is one of the most critical functions in communicating chemistry, including sharing FAIR and machine-readable chemical data, as many resources are indexed by chemical structures. There are a range of approaches for articulating chemical substance information, depending on the scientific nature and context, and the digital motifs used in chemical databases and chemicals software, present additional layers of complexity. Chemical interpretation can vary between data systems and directly impact downstream reuse, especially when it comes to representation and analysis of associated data. Validation of chemical description is an essential requirement for the re-usability of chemical data, including discovery and in many modeling and predictive AI/ML applications.

IUPAC is hosting a community project through the WorldFAIR Initiative to define a common protocol for programmatic exchange of chemical representation. Representing chemical substances in structure form is fundamental to communicating chemical information and validation of chemical description is an essential requirement for the re-usability of FAIR chemical data. The target outcome will be a specification that articulates a shared data model for chemical information exchange through an API that can be implemented by any system that manages chemical records. This site provides a conceptual framework and demo prototype to engage community input and is supported by the International Union of Pure and Applied Chemistry (IUPAC) through the EU funded WorldFAIR project (see About this project).

WorldFAIR “Global cooperation on FAIR data policy and practice” is funded by the EC HORIZON-WIDERA-2021-ERA-01-41 Coordination and Support Action under Grant Agreement No. 101058393.