RegioSQM is an open-source Python package that predicts the selectivity of electrophilic substitutions on (hetero)aromatic compounds. It leverages cheminformatics tools like MOPAC, openbabel, and RDKit to assist computational chemists in synthesis planning and reaction prediction. The tool is designed for researchers and professionals in organic chemistry.
In the Frameworks & SDKs space, RegioSQM takes a focused approach. It focuses on predicting the regioselectivity of electrophilic substitutions in (hetero)aromatic compounds for chemists. It is built as an open-source project for computational chemists. RegioSQM is open source under the MIT license. It runs on the command line.
RegioSQM first shipped in 2026. Key capabilities include selectivity prediction, SMILES input support, and integration with RDKit.
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