MutaDock documentation¶
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:
Install using pip
pip install mutadock
OR¶
Clone the repository:
git clone https://github.com/naisarg14/mutadock.git
Navigate to the project directory:
cd MUTADOCK
Install dependencies including Pyrosetta:
For Linux:
./install.sh
For Windows:
win_install.bat
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:
Common Commands:
md_mutate --input <input_file> --output <output_file>
md_dock --input <receptor_txt> --output <ligand_txt> --config <config_file>
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 naisarg.patel14@hotmail.com.
Acknowledgments¶
Thanks to the contributors and libraries that made this project possible.