Python Script To Do Virtual Screening On Pyrx
Entering edit mode
9.1 years ago
Onat ▴ 40

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.

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Entering edit mode
7 weeks ago
dallakyans • 0

You can write one, depending on the version of PyRx you are using and how good you are at reading python code. Look at the You can create an instance of VSModel and then Run. It is pretty easy for me to say since I wrote it, but I hope, with some efforts, you or someone else can write this script and share it.


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