Introduction

A machine learning based algorithms benchmark for the reductase substrate spectrum activation free energy energy screening. This is a benchmark that consist of SVM, RandomForest, XGboost, and neural network. A algorithm metric for measuring Kcat value.

Installing dependencies

pip install RDKit scikit-learn selfies numpy pandas

Running the Machine learning pipeline

run in command line and change the pipeline that is needed.

python main.py

Results

Amino Acid one hot encoding Tranferase.