thanks a lot again for this great tool and also the help here in the forum.
We performed a larger screen now and I’d like to re-dock the first ~ 3 mio ligands.
What would be the best way to prepare the ligand collection for this?
I’ve looked into the VFTools but I am not sure what’s the best way to go about this. So extracting ligand-files of the top 3 mio. and then prepare a new library from them for re-docking.
Thanks for any help & best