rxnutils – A Cheminformatics Python Library for Manipulating Chemical Reaction Data

19 August 2022, Version 2
This content is a preprint and has not undergone peer review at the time of posting.


We introduce the Python package rxnutils that can be used to manipulate chemical reactions, reaction templates and reaction datasets. The package is built entirely on open-source software such as RDKit and is designed with robustness, extendibility, and reproducibility in mind. Currently, it consists of three sub-packages one for working with chemical entities, one provides pipelining capabilities, and one provides an end-to-end pipeline for preparing the US patent reaction dataset for modelling. In this software research note we discuss the design of the package and provide some code examples. The project is open-source with a Apache 2.0 license and available at GitHub: https://github.com/MolecularAI/reaction_utils


reaction informatics
chemical reactions
reaction templates
reaction data

Supplementary weblinks


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