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How to use autodock-GPU for covalent docking in batch mode? #187
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I got the same problem too, do you have the solution yet? Many thanks ^^ |
Maybe meeko can help, see docking covalent ligands as flexible sidechains. |
Thank for your help! I have manage to run the mk_preprare_ligand.py succesfully but what should I do next? |
Hi!
In [https://github.com/ccsb-scripps/AutoDock-Vina/issues/80#issuecomment-1019534197]
As mentioned in the link, it seems that autodock-gpu can already do covalent docking, but I don't know how to do it. Can you provide some tutorials?
Thanks!
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