mutadock 1.3

MUTADOCK is a comprehensive library designed for mutation studies and multiple receptor-ligand docking.

MUTADOCK

Overview

MUTADOCK is a comprehensive library designed for mutation studies and multiple receptor-ligand docking. It provides tools and methods to analyze and predict the effects of mutations on receptor-ligand interactions, enabling researchers to study protein function and drug binding affinity in a detailed manner.

Features

• Mutation Studies: Analyze the impact of various mutations on protein structure and function.
• Multiple Receptor-Ligand Docking: Perform docking simulations involving multiple receptor and ligand combinations.
• User-Friendly Interface: Easy-to-use commands and functions for quick analysis and simulations.

Installation

To install MUTADOCK, follow these steps:

1. Install using pip

pip install mutadock

OR

1. Clone the repository:

git clone https://github.com/naisarg14/mutadock.git

Navigate to the project directory:

cd MUTADOCK

2. Install dependencies including Pyrosetta:

• For Linux:

./install.sh

• For Windows:

win_install.bat

2. Install dependencies without PyRosetta (PyRosetta is required and should be installed seperately):

pip install -r requirements.txt

Usage

Here's a brief guide to using MUTADOCK:

1. Common Commands:

md_mutate --input <input_file> --output <output_file>

md_dock --input <receptor_txt> --output <ligand_txt> --config <config_file>

2. For more detailed usage options, see the documentation.

License

This project is licensed under the GNU General Public License v3.0 (GPL-3.0). See the LICENSE file for details.

Contact

For any questions or feedback, please contact [e-mail].

Acknowledgments

• Thanks to the contributors and libraries that made this project possible.