DOCK 3.8:How to install pydock3: Difference between revisions

From DISI
Jump to navigation Jump to search
m (Frodo moved page How to install pydock3 to DOCK 3.8:How to install pydock3: package convention)
 
(4 intermediate revisions by the same user not shown)
Line 3: Line 3:
Installation instructions:
Installation instructions:


1. Email [[John Irwin]] or [[Ian Scott Knight]] asking for access to the ''pydock3'' [https://peps.python.org/pep-0427/ wheel binary].
Note: if you are at UCSF on gimel or wynton, you do not need to install, the software is already locally maintained.  


2. Download the wheel binary.
== 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)


3. Install ''pydock3'' to your Python:
== to install on a new modern computer ==
If your hardware and OS are modern, you should be able to follow these simple instructions
 
* pip install dock.3.8-source.tar.gz
* you are now ready to go.
 
== to install on an AWS instance ==
* spin up an instance
* same as above?


pip install <NAME_OF_WHEEL_FILE>.whl


'''Note:''' requires Python>=3.8
'''Note:''' requires Python>=3.8
[[Category:DOCK 3.8]]

Latest revision as of 23:37, 2 November 2022

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

  • pip install dock.3.8-source.tar.gz
  • you are now ready to go.

to install on an AWS instance

  • spin up an instance
  • same as above?


Note: requires Python>=3.8

Retrieved from "http://wiki.docking.org/index.php?title=DOCK_3.8:How_to_install_pydock3&oldid=14954"