Metadata-Version: 2.3
Name: mutadock
Version: 1.1
Summary: #MUTADOCK is a comprehensive library designed for mutation studies and multiple receptor-ligand docking.
Project-URL: Repository, https://github.com/naisarg14/mutadock
Project-URL: Issues, https://github.com/naisarg14/mutadock/issues
Project-URL: Documentation, https://mutadock.readthedocs.io/en/latest/
Author-email: Naisarg Patel <naisarg.patel14@hotmail.com>
License: GPL-3.0
License-File: LICENSE
Keywords: bioinformatics,biology,docking,mutation,proteins
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Education
Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Requires-Dist: meeko
Requires-Dist: tqdm
Requires-Dist: vina
Description-Content-Type: text/markdown

# 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. Clone the repository:
```
git clone https://github.com/naisarg14/mutadock.git
```


2. Navigate to the project directory:
```
cd MUTADOCK
```


3. Install dependencies including Pyrosetta:

- For Linux:
```
./install.sh
```

- For Windows:
```
win_install.bat
```


3. 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](link-to-documentation). -->


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

## Contact
For any questions or feedback, please contact [naisarg.patel14@hotmail.com](mailto:naisarg.patel14@hotmail.com).

## Acknowledgments
- Thanks to the contributors and libraries that made this project possible.
