ERa: Enzyme Receptor Analysis

Introduction

This repository contains the code and data for the diploma project aimed at analyzing enzyme receptors for drug design. The project uses computational chemistry techniques to understand the binding affinity of various ligands to a specific enzyme receptor.

Requirements

Python 3.8+
Jupyter Notebook
RDKit
PySCeS

Installation

Clone the repository

git clone https://github.com/SergeiNikolenko/ERa.git

Install the required packages
```
pip install -r requirements.txt
```

Usage

Open the Jupyter Notebook analysis.ipynb and run all cells.
```
jupyter notebook analysis.ipynb
```
Run the Python script for docking simulations.
```
python dockstarter_rig.py
```

Contributing

If you would like to contribute, please fork the repository and use a feature branch. Pull requests are warmly welcome.

License

This project is licensed under the MIT License - see the LICENSE.md file for details.

Feel free to modify this template according to the specifics of your project. Would you like to add or change anything?