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pip install mgltools-autodocktools

While you are on the download page, it is highly recommended to also download . This is typically a simple zip file containing the executable engine ( vina.exe on Windows or vina on Linux/Mac). You will need this binary file later to actually run the calculations initiated by AutoDock Tools. download autodock tools work

Once the download is complete, follow the installation prompts. pip install mgltools-autodocktools While you are on the

ADT relies on Python 2.7 (bundled within MGLTools). Do not attempt to run it using a standalone Python 3 environment. Graphics Drivers: download autodock tools work