AUtomated DOcking 4 RIsk ASsessment

Installation

Clone repository

To install AUDO4RIAS, type this command into your terminal:

git clone https://github.com/mungowz/AUDO4RIAS.git

The GitHub repository of the project will be cloned into a local directory chosen by user.

External dependencies

In the following, external dependencies are listed. We strongly recommend you to follow the installation instructions of the softwares below mentioned.

• MGLTools v1.5.6
• ADFR suite v1.0
• AutoDock Vina (version 1.1.2)
• GNINA
• Open Babel
• XTerm: sudo apt-get install xterm

Using Python3.8+ version,

• Tkinter: sudo apt-get install python3-tk
• pip: sudo apt-get install python3-pip

N.B.: For Linux users, bin directories of MGLTools, ADFRsuite and AutoDock Vina, which are placed in the corresponding installation directories, must be added to your global enviroment variable $PATH.

So, modify \home\<username>\.bashrc file adding at the corresponding paths for these directories.

Once updated .bashrc file, type this command for applying the changes:

source \home\<username>\.bashrc

Internal dependencies

Internal dependencies, which correspond to python packages and libraries, can be installed by typing this command into your terminal:

pip install -r requirements.txt