Is there a script to set number of active torsions for a ligand as AutoDockTools GUI can do?

26 March 2021 1 6K Report

AutoDockTools GUI has an option to Set Number of Active Torsions with options for fewest atoms and most atoms. This is explained in the AutoDockTools tutorial

http://autodock.scripps.edu/faqs-help/tutorial/using-autodock-4-with-autodocktools/2012_ADTtut.pdf

I want to apply the same function using a scirpt. This would allow for setting a group of ligands to all have the same number of torsions in a click of a button instead of using the GUI to set each one. Has anyone else done this?

I'm familiar with the prepare_ligand4.py script. I don't think it has the functionality that I'm trying to get, or if it does I don't know about it.

Martin Klvana

AutoDock/MGLTools/mgltools_source_1.5.6/MGLPACKS/AutoDockTools-1.5.6/AutoDockTools/autotorsCommands.py

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