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  • #REDIRECT [[AWS:Set up account]]
    32 bytes (5 words) - 20:38, 14 September 2022
  • ...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 ...from the AWS_BATCH_JOB_ARRAY_INDEX'th file (0-indexed, because that's how aws happens to do it) listed under the directory
    8 KB (1,200 words) - 23:16, 2 December 2021
  • [[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
    6 KB (1,036 words) - 17:51, 28 July 2022

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  • == Run in AWS == == Run in TLDR / DOCK Blaster ==
    320 bytes (45 words) - 20:30, 24 May 2024
  • * Tutorial 1: [[AWS:Set up account]] * Tutorial 2: [[AWS:Upload files for docking]]
    1 KB (215 words) - 21:29, 14 September 2022
  • [[pydock3]] is a Python package wrapping the [[DOCK|DOCK Fortran program]] that provides tools to help standardize and automate the go to the dock.compbio.ucsf.edu license server, request a license, obtain it, and download
    923 bytes (140 words) - 23:37, 2 November 2022
  • = Introduction to the aws-setup platform = ...The power of these scripts lies in the deep knowledge they encapsulate of AWS systems.
    4 KB (562 words) - 16:38, 9 August 2022
  • * edit as you see fit including new dock executable * now go to aws and use it.
    231 bytes (41 words) - 17:23, 13 April 2021
  • 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
    3 KB (413 words) - 17:06, 8 April 2023
  • ...oposal for a job configuration file that can be used to manage LSD jobs in DOCK 3.8 preset: aws
    1 KB (194 words) - 19:01, 1 September 2022
  • * Tutorial 1: [[AWS:Set up account]] * Tutorial 2: [[AWS:Upload files for docking]] THIS TUTORIAL
    5 KB (797 words) - 22:10, 11 October 2022
  • * Tutorial 1: [[AWS:Set up account]] * Tutorial 2: [[AWS:Upload files for docking]]
    6 KB (897 words) - 21:30, 14 September 2022
  • Current method to select tranches to dock in ZINC 22 . * AWS, .s3 suffix
    2 KB (257 words) - 17:56, 12 June 2024
  • * Tutorial 1 AWS:Set up account THIS TUTORIAL * Tutorial 2: [[AWS:Upload files for docking]]
    8 KB (1,333 words) - 20:38, 19 October 2022
  • [[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
    6 KB (1,036 words) - 17:51, 28 July 2022
  • ...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 ...from the AWS_BATCH_JOB_ARRAY_INDEX'th file (0-indexed, because that's how aws happens to do it) listed under the directory
    8 KB (1,200 words) - 23:16, 2 December 2021
  • * Tutorial 1: [[AWS:Set up account]] * Tutorial 2: [[AWS:Upload files for docking]]
    8 KB (1,398 words) - 22:11, 11 October 2022
  • Also mirrored on AWS. == /nfs/exc/dock/zinc22 ==
    2 KB (276 words) - 23:20, 3 May 2021
  • ...rmal definition of a release of the [https://dock.compbio.ucsf.edu/ ''UCSF DOCK''] software suite * put on DOCK license server
    3 KB (491 words) - 21:46, 22 February 2024
  • ...n ZINC to H24 and ask how many of these are _not_ available in 3D ready to dock formats. * will be on AWS in June, 2024.
    3 KB (559 words) - 20:49, 24 September 2024
  • ...important for making ZINC-22 easy to download. We are updating Wynton and AWS at the same time. The solution is to use the new SDI files and to dock them again.
    2 KB (296 words) - 16:24, 23 May 2024
  • 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
    11 KB (1,545 words) - 17:01, 27 January 2021
  • ...ing up an environment on your OCI account, you will need to run initialize-aws-batch.bash. This script only needs to be run once per account. For advanced usage of the oci-setup tool, see here: [[OCI DOCK Environment Setup Advanced Usage]]
    8 KB (1,318 words) - 18:35, 22 March 2023
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