This repository contains the python script and datasets for redox potential prediction
The python packages needed for this script are given in the file requirements.txt. You can use conda or pip to install these packages
The script train_redox.py in the folder code can be used to train and test a model on the appropriate dataset. You can change the dataset by changing the dataset variable in the script
The datasets are in the folder data. Each dataset folder contains three files: redox_expr.csv: experimentally measured redox potentials qikprop.csv: ADME properties for molecules in the dataset dft_energy.csv: HOMO/LUMO energies for the molecules in the dataset
This code is licensed under MIT license