Introduction
Files
- Files
from vina import Vina
# Load Vina object
v = Vina(sf_name='vina')
# Set the receptor and ligand
v.set_receptor('receptor.pdbqt')
v.set_ligand_from_file('ligand.pdbqt')
# Define the docking box
v.compute_vina_maps(center=[63.051, 22.770, 15.879], box_size=[20, 20, 20])
# Perform docking
v.dock(exhaustiveness=32, n_poses=50)
# Save the results
v.write_poses('docked_ligand.pdbqt', n_poses=50, overwrite=True)