Calculate the box parameters using RDKit: for an AutoDock Vina job from a ligand or pocket input file (confounding box)
toolshed.g2.bx.psu.edu/repos/bgruening/autodock_vina_prepare_box/prepare_box/2021.03.5+galaxy0
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Within GTN tutorials
2021.03.5+galaxy0
2021.03.4+galaxy0
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- Computational chemistry / Protein-ligand docking