Thermopred 1.0.0

A python package to predict some thermochemical properties.

Thermopred

This repository contains the official data, algorithms, and ML models present in the paper "AI-Enhanced Quantum Chemistry Dataset for Thermochemical Properties of API-Like Compounds and Their Degradants".

How to use

Download the repository manually or via git:

$ git clone https://github.com/jeffrichardchemistry/thermopred

Enter the thermopred directory and run the following command to install the python package:

$ cd thermopred

$ python3 setup.py install

Once this is done, it is now possible to use the package by simply importing the modules. Import the modules as described below and pass a smiles for prediction.

from Thermopred.Enthalpie import EnthalpieEnergy
from Thermopred.GibbsEnergy import GibbsFreeEnergy

smiles='CN1C=CN(CCCN(c2cc(Cl)ccc2O)c2ccccc2S)CC1'

ee = EnthalpieEnergy()
result_enthalpie = ee.predict(smiles)

gfe = GibbsFreeEnergy()
gfe.predict(smiles=smiles)