FAIR Cheminformatics - A concept to enhance interoperability and reuseability of chemical structures and reactions

A key challenge in cheminformatics, in particular with respect to chemical exchange, is ambiguity in chemical structure interpretation. For example, depending on factors such as the chemical structure format, the structure representation, and the software and systems involved, a compound with a single stereocenter and a wedge bond might be interpreted as the respective enantiomer, or as a racemic mixture. Many of the pitfalls can be avoided or circumnavigated if one stays within the subset of cheminformatics (formats, representations, etc.) which does not have such ambiguity. It is proposed to explicitly define this subset and promote it as a "Standard for FAIR Cheminformatics". A concept for such a Standard for FAIR Cheminformatics is outlined. This approach is envisaged to bring major improvements to the overall FAIRness (Findability, Accessibility, Interoperability, Reuse) of chemical structures and reactions, in particular with respect to interoperability and reuse, within reasonable effort and in a comparatively short time frame.