In molecular docking to a single protein structure, only rank.py is used. In molecular docking to multiple protein structures (i.e., ensemble docking), rank.py is executed first, followed by unique.py.
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kevinshliu/Protein-Ligand-Docking-Score-Ranking
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Ranking of all the ligands in molecular docking by their AutoDock Vina scores, an approximation to their free energy of binding to the protein.
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