DOCK 3.8:How to install pydock3

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pydock3 is a Python package wrapping the DOCK Fortran program that provides tools to help standardize and automate the computational methods employed in molecular docking.

Installation instructions:

Note: if you are at UCSF on gimel or wynton, you do not need to install, the software is already locally maintained.

step 1. acquire this software

go to the dock.compbio.ucsf.edu license server, request a license, obtain it, and download the software distribution as a tarball. This documentation describes DOCK3.8 v1.0.0 and later versions (circa September 2022)

to install on a new modern computer

If your hardware and OS are modern, you should be able to follow these simple instructions

  • tar xzf dock-3.8.tar.gz
  • pip install <NAME_OF_WHEEL_FILE>.whl
  • you are now ready to go.

to install on an AWS instance

  • spin up an instance
  • same as above?


Note: requires Python>=3.8

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