vinarun

Setup, Run, and Find the best pose using the Autodock Vina

Implemented the Feinstein and Brylinski's finding about the search space in Vina

Optimal box size for Autodock Vina is 2.9 times of ligand Rg

Feinstein and Brylinski (2015), J. Cheminfo. 7:18 DOI: 10.1186/s13321-015-0067-5

Notes:

1. It requires Autodock Vina and accompanying MGLtools.
2. Please, edit python scripts according to your installed path and directory structure