File size: 980 Bytes
fe0bd63 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 | ---
license: gpl-3.0
---
# 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:
```shell
$ git clone https://github.com/jeffrichardchemistry/thermopred
```
Enter the `thermopred` directory and run the following command to install the python package:
```shell
$ 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.
```python
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)
```
|