Metadata-Version: 2.1
Name: AutoDocker
Version: 0.2.0
Summary: Simple program to quickly dock ligands using Autodock Vina
Home-page: https://github.com/aakognole/autodocker
Author: Abhishek Kognole
Author-email: aakognole@gmail.com
Project-URL: Bug Tracker, https://github.com/aakognole/autodocker/issues
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.6
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: rdkit-pypi

# AutoDocker

Simple program to quickly dock ligands using Autodock Vina.

[![PyPI version](https://badge.fury.io/py/AutoDocker.svg)](https://badge.fury.io/py/AutoDocker) [![Downloads](https://pepy.tech/badge/autodocker)](https://pepy.tech/project/autodocker)

## Installation:

```
pip install AutoDocker
```

## Usage:

#### Prepare receptor PDBQT

```
AutoDocker.protpdb2pdbqt("receptor.pdb")
```

#### Run single docking calculation

```
AutoDocker.RunAutoDocker("receptor.pdb","ligand.sdf","config.txt","path-to-vina-executable")
OR
AutoDocker.RunVina("path-to-vina-executable","receptor.pdbqt","ligand.pdbqt","config.txt")
```

#### Run docking calculation for database (Only sdf format supported)

```
AutoDocker.RunAutoDocker("receptor.pdb","database.sdf","config.txt","path-to-vina-executable")
```
