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. This presentation will demonstrate prototype web-based services to confirm chemical identity and provide real-time feedback on the machine-readability of chemical data and metadata representation, based on IUPAC standard rule sets and recommended best practices.

Standardized programmatic access to chemical information

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ACS Spring 2023

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