/tools/pySiRC

pySiRC

jeffrichardchemistry/pySiRC

13 stars4 forksPythonWebsiteAdded February 4, 2026
summary

pySiRC is a web application designed to predict reaction rate constants through machine learning models utilizing molecular fingerprints. It employs algorithms like XGBoost and Random Forest to facilitate predictions for specific oxidation reactions.

description

Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.

topics

rdkitchemistrycheminformaticsmachine-learningpython3qsarquantum-chemistrystreamlitmolecular-fingerprintschemical-kineticschemical-reactions

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