Rxn-INSIGHT documentation

Rxn-INSIGHT is an open-source algorithm designed to automate reaction classification, naming, and the identification of functional groups, rings, and scaffolds from chemical entities. It streamlines synthesis planning by analyzing reaction databases to recommend solvents, catalysts, and reagents for novel reactions with high accuracy and efficiency. The tool replicates the reasoning of organic chemists, achieving over 90% accuracy in classification and 95% in naming, while providing suggestions for reaction conditions in under a second.

Rxn-INSIGHT can be installed from PyPI using pip (on python 3.10 or 3.11):

pip install rxn_insight

Please cite the Rxn-INSIGHT paper, if you use it in your own work:

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