Molecular Docking with Vina:

This code is very unsafe

Installation:

1. Install all the required libaries from environment.yml. Hopefully you have anaconda installed.

2. Build openbabel Dockerfile from OpenBabel.

$ cd OpenBabel 

$ docker build -t myobabel . 

Running:

$uvicorn main:app --reload

Usage:

1. Upload pdb file of both protein and ligand at /uploadPDBFiles

For binding pocket:

http://cao.labshare.cn/drugrep/

https://www.playmolecule.com/deepsite/

Work In Progress