/tools/pySiRC
pySiRC
jeffrichardchemistry/pySiRC
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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