Update README.md

README.md

@@ -1,3 +1,37 @@
----
-license: gpl-3.0
----
+---
+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)
+```