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Automate target acquisition and pre-processing #23

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dww100 opened this issue Feb 15, 2019 · 0 comments

dww100 commented Feb 15, 2019

Need to automate:

Grab a PDB of protein of interest with bound ligand
Select chain of interest + filter PDB for input to docking (with 'initial' ligand identifying binding pocket) and for use as input to simulation
Basic pre-leap preparation of the simulation input structure

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