ReactionCode: Format for Reaction Searching, Analysis, Classification, Transform, and Encoding/Decoding

23 July 2020, Version 3
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

In the past two decades a lot of different formats for molecules and reactions have been created. These formats were mostly developed for the purposes of identifiers, representation, classification, analysis and data exchange. A lot of efforts have been made on molecule formats but only few for reactions where the endeavors have been made mostly by companies leading to proprietary formats. Here, we developed a new open-source format which allows to encode and decode a reaction into multi-layers machine readable code, which aggregates reactants and products into a condensed graph of reaction (CGR). This format is flexible and can be used in a context of reaction similarity searching and classification. It is also designed for database organization, machine learning applications and as a new transform reaction language.

Keywords

ReactionCode
Reaction Encoding
Reaction Decoding
Reaction Transform Language
Reaction Classification
Reaction Searching

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