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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 directory8 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) ex6 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 download923 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 spe3 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: aws1 KB (194 words) - 19:01, 1 September 2022
- * Tutorial 1: [[AWS:Set up account]] * Tutorial 2: [[AWS:Upload files for docking]] THIS TUTORIAL5 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 suffix2 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) ex6 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 directory8 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 server3 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 u11 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