Dear all,
I am constructing new molecules (de novo design) that are drug-like with RDKit. I have my molecules in SMILES now and I need to check them with AutoDock Vina. I have never used it and I have been trying since last week but I kind of don’t know where to go from here. What is my config file, ligand or receptor? Do I need MGL Tools, PyMOL or something else? Also, I couldn’t run it on my mac - Big Sur, I tried with a VirtualBox but it didn’t work out either. I am thinking about installing Autodock Vina on my old windows laptop now. Appreciate any help with this tool. Thanks in advance. Best, Velik Velikov
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