enjamamulhoq

icon company University at Buffalo icon location Buffalo, New York icon location PhD Candidate @ Computer Science & Engineering

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Unable to reproduce hydrated docking results. dry.py not removing water molecules.

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I have followed the instructions from this tutorial: https://autodock-vina.readthedocs.io/en/latest/docking_hydrated.html. After implementing step 5, I get similar results for vina command but dry,py is not removing 5 water molecules. Its not...