PUR-GEN - polyurethane fragments generator

PUR-GEN (https://pur-gen.polsl.pl/) is a chemoinformatics online tool, which generates single structures or libraries of polyurethane (PUR) fragments.

Generated structures can be further used in computational analyses such as molecular docking, see:

PUR-GEN: A Web Server for Automated Generation of Polyurethane Fragment Libraries, K. Szleper, M. Cebula, O. Kovalenko, A. Góra, A. Raczyńska, Computational and Structural Biotechnology Journal, 2024

Running with Docker

To build and run the application using Docker, navigate to the project directory and execute the following commands:

1. Build the Docker Image

Build the Docker image with the name pur-gen:

docker build -t pur-gen .

2. Run the Docker Container

Run the container and forward the application to your local port 8080:

docker run --rm -it -p 8080:8080 pur-gen

Note: Press CTRL+C to stop the container.

Running the Web Application Locally

1. Install Python Dependencies

After cloning the repository, install the Python dependencies using requirements.txt:

pip install -r requirements.txt

2. Run Application

$/usr/bin/python app.py

Used packages:

The project utilizes the following libraries:

• RDKit - A toolkit for cheminformatics used to perform reactions.
• Pybel - A Python wrapper for Open Babel to generate 3D conformers.
• Dash Python - A framework for building interactive web applications in Python.