The InChI is a unique, canonical identifier for molecules. Chemists often work with groups of molecules, in medicinal chemistry projects, in patents, in robotic syntheses and in other applications. Is it possible to have a canonical InChI-based identifier for a set of molecules, which can be precisely and rapidly analysed? We report on our progress towards this goal and the development of a preliminary Markush InChI which encodes groups of molecules in a way which is compact and canonical provided that the core structure is defined. Tools will be presented to encode Markush-like structures and to decode them into lists of molecules.

InChI for sets of molecules and variable structures

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ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.