How can variable structures best be encoded in an InChI, so that the data is compact, useful and canonical? The general question is a very challenging one, but answers for restricted groups of molecules are more accessible and provide stepping-stones towards a full analysis. A process for generating compact, canonical identifiers for groups of alkanes (C<sub>n</sub>H<sub>2n+2</sub>) has been developed and tools to investigate their properties are being prototyped. For short lists of molecules, this representation provides little advantage over enumeration. For longer lists, this may provide a rapid, efficient and compact way of handling groups of structures. Is a molecule contained within a canonical list? What molecules do two lists have in common? How can two lists be combined into a new canonical list? Answers to these questions, even for subsets of molecular space, provide a step towards compact, canonical, InChI-based representations of Markush structures.

Names for structural variability: Alkanes from maximum efficiency to the limits of existence

2019 Fall National Meeting

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