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* Tutorial 1: [[AWS:Set up account]] * Tutorial 2: [[AWS:Upload files for docking]]

[[pydock3]] is a Python package wrapping the [[DOCK|DOCK Fortran program]] that provides tools to help standardize and automate the Note: if you are at UCSF on gimel or wynton, you do not need to install, the software is already locall

Current method to select tranches to dock in ZINC 22 . * AWS, .s3 suffix

= Introduction to the aws-setup platform = ...The power of these scripts lies in the deep knowledge they encapsulate of AWS systems.

* become s_jji on n-1-17 * edit as you see fit including new dock executable

...oposal for a job configuration file that can be used to manage LSD jobs in DOCK 3.8 preset: aws

DOCK 3.8 has been the primary version of DOCK 3 since January 2021. DOCK 3.8 is now organized into a number of smaller repositories, each with a spe

* Tutorial 1: [[AWS:Set up account]] * Tutorial 2: [[AWS:Upload files for docking]] THIS TUTORIAL

* Tutorial 1: [[AWS:Set up account]] * Tutorial 2: [[AWS:Upload files for docking]]

* Tutorial 1 AWS:Set up account THIS TUTORIAL * Tutorial 2: [[AWS:Upload files for docking]]

[[Category: AWS DOCK]] ...r MAX_CPUS values (for example, after getting a limit increase approved by AWS support). Just provide the same parameters as before (name, region, etc) ex

...nformation on how to set up spot fleet permissions, see here: https://docs.aws.amazon.com/batch/latest/userguide/spot_fleet_IAM_role.html#spot-fleet-roles description: Should be either a directory or file hosted on s3

* Tutorial 1: [[AWS:Set up account]] * Tutorial 2: [[AWS:Upload files for docking]]

This document describes where files live, officially, on the cluster. Also mirrored on AWS.

...rmal definition of a release of the [https://dock.compbio.ucsf.edu/ ''UCSF DOCK''] software suite * this can all be done on gimel2

...-started/. You can install docker desktop to your personal machine, or log on to a machine where docker is already installed. On a linux/mac/windows computer with docker or docker desktop installed, run t

The History of [[DOCK]], longish version ...ation has been found, it is evaluated by any of several scoring functions. DOCK may be used to explore the binding modes of an individual molecule, or be u

How to dock in DOCK 3.8.0 Related page: Docking Analysis with DOCK 3.8