Question: Python Script To Do Virtual Screening On Pyrx
0
gravatar for Onat
7.6 years ago by
Onat30
Onat30 wrote:

Hello all,

I am wondering if there is a Python script to run Autodock from command line for PyRx. I want to perform a virtual screening for small molecules and I want to read a sdf library properly and then perform the screening automatically by using a script. the script can be like this;

path/autodock4 (-l read the sdf library) (path/library) (-r read the receptor file) - cpu (adjust the cpu allocated for each step) -loop (to automatize for each ligand in the sdf library file)

Thank you.

file • 2.3k views
ADD COMMENTlink modified 3.3 years ago by Biostar ♦♦ 20 • written 7.6 years ago by Onat30
Please log in to add an answer.

Help
Access

Use of this site constitutes acceptance of our User Agreement and Privacy Policy.
Powered by Biostar version 2.3.0
Traffic: 1686 users visited in the last hour