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ReactionCode_chemRXiv.pdf (1 MB)

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

preprint
revised on 22.07.2020 and posted on 23.07.2020 by Victorien Delannée, Marc Nicklaus
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.

History

Email Address of Submitting Author

victorien.delannee@nih.gov

Institution

National Cancer Institute

Country

United States

ORCID For Submitting Author

0000-0002-5776-0129

Declaration of Conflict of Interest

no conflict of interest

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