Analysing a billion reactions with the RInChI

Abstract

Abstract The RInChI is a canonical identifier for reactions which is widely used in reaction databases. It can be used to handle large collections of reactions and to link information from diverse data sources. How much information can it handle? Studies of the SAVI database, which contains more than a billion reactions, demonstrate that the RInChI is useful in analysing such a large collection of molecular data, and the reduced form of the Web-RInChIKey contains enough information to be an effective differentiator of reactions. Issues of NH tautomerism and stereochemistry are handled effectively. The RInChI illustrates that some of the properties of the algorithmically-generated SAVI database differ from SPRESI, which is a collection of experimental data. The RInChI has different properties to Reaction SMILES and both approaches provide useful and distinct information. We recommend that the RInChI be included in data models for reactions.