User contributions for Btingle
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3 August 2022
- 22:4422:44, 3 August 2022 diff hist +2 Docking Analysis in DOCK3.8 →Note on Parallel Processing
- 22:4322:43, 3 August 2022 diff hist +204 AWS:Merge and download results →Step 4: Run Analysis and save results
- 22:4022:40, 3 August 2022 diff hist −26 Using AWS Setup For Cloud Computation →Translating Cluster Concepts to AWS Cloud Concepts
- 22:4022:40, 3 August 2022 diff hist −8 Using AWS Setup For Cloud Computation →Translating Cluster Concepts to AWS Cloud Concepts
- 22:3322:33, 3 August 2022 diff hist +7 Using AWS Setup For Cloud Computation →Introduction to the aws-setup platform
- 21:3421:34, 3 August 2022 diff hist +22 Using AWS Setup For Cloud Computation →Batch Environments in aws-setup
- 21:3321:33, 3 August 2022 diff hist +1,309 Using AWS Setup For Cloud Computation No edit summary
- 20:4820:48, 3 August 2022 diff hist +2,313 N Using AWS Setup For Cloud Computation Created page with "= Introduction to the AWS Setup platform = The concept of "the cloud" as a platform for computation is somewhat mystified. Scientists talk about running their calculations "i..."
2 August 2022
29 July 2022
- 20:2420:24, 29 July 2022 diff hist +147 AWS:Merge and download results No edit summary
28 July 2022
- 19:3719:37, 28 July 2022 diff hist +161 AWS:Merge and download results →Prerequisites
- 19:3219:32, 28 July 2022 diff hist −3 AWS:Submit docking job No edit summary
- 19:2819:28, 28 July 2022 diff hist 0 AWS:Submit docking job →Quickstart- Submitting docking jobs through AWS
- 19:2819:28, 28 July 2022 diff hist +286 AWS:Submit docking job No edit summary
- 19:2219:22, 28 July 2022 diff hist +22 AWS:Submit docking job No edit summary
- 19:0019:00, 28 July 2022 diff hist +54 AWS:Submit docking job →Quick Start
- 18:5818:58, 28 July 2022 diff hist +498 AWS:Submit docking job →Requirements
- 18:4618:46, 28 July 2022 diff hist +29 AWS:Submit docking job →Running supersub.bash
- 18:4618:46, 28 July 2022 diff hist +450 AWS:Submit docking job →Running supersub.bash
- 18:4018:40, 28 July 2022 diff hist +42 AWS:Submit docking job →Approach 2: AWS CLI
- 18:3918:39, 28 July 2022 diff hist +226 AWS:Submit docking job →Approach 2: AWS CLI
- 18:3518:35, 28 July 2022 diff hist +72 AWS:Submit docking job →Approach 2: AWS CLI
- 18:3418:34, 28 July 2022 diff hist +20 AWS:Set up account →Environment Creation
- 18:3318:33, 28 July 2022 diff hist −2 AWS:Set up account →Environment Creation
- 18:3218:32, 28 July 2022 diff hist +154 AWS:Set up account →Environment Creation
- 18:1618:16, 28 July 2022 diff hist +5 AWS:Set up account →Container Environment
- 18:1518:15, 28 July 2022 diff hist +10 AWS:Set up account →Installation
- 18:1218:12, 28 July 2022 diff hist +116 AWS:Set up account →Installation
- 17:5917:59, 28 July 2022 diff hist −14 AWS:Set up account →Bid Percentage
- 17:5117:51, 28 July 2022 diff hist +24 AWS DOCK Environment Setup Advanced Usage No edit summary current
- 17:5117:51, 28 July 2022 diff hist +1,148 AWS DOCK Environment Setup Advanced Usage No edit summary
- 17:3917:39, 28 July 2022 diff hist +1 AWS:Set up account →S3 Bucket
- 17:3817:38, 28 July 2022 diff hist −26 AWS:Set up account →S3 Bucket
- 17:3317:33, 28 July 2022 diff hist +408 AWS:Set up account →Quickstart - Creating your first AWS docking environment
- 16:5416:54, 28 July 2022 diff hist +82 AWS:Set up account →S3 Bucket
- 16:5316:53, 28 July 2022 diff hist +153 AWS:Set up account →Environment Creation
27 July 2022
- 17:0517:05, 27 July 2022 diff hist −3 AWS:Submit docking job →Alternative DOCK Executable
- 17:0517:05, 27 July 2022 diff hist +25 AWS:Submit docking job →Alternative DOCK Executable
- 17:0317:03, 27 July 2022 diff hist +135 AWS:Submit docking job →Copying data to Amazon S3
- 16:5816:58, 27 July 2022 diff hist +1 AWS:Set up account →Installation
- 16:5516:55, 27 July 2022 diff hist +121 AWS:Set up account →Quickstart - Creating your first AWS docking environment
- 16:5416:54, 27 July 2022 diff hist −111 AWS:Set up account →Container Environment
- 16:5316:53, 27 July 2022 diff hist −5,159 AWS:Set up account No edit summary
- 06:0606:06, 27 July 2022 diff hist +5,185 N AWS DOCK Environment Setup Advanced Usage Created page with "= Advanced Usage/Configuration Usage = If you followed the tutorial above, you may have noticed that the create-aws-batch-env.bash script was provided a file, awsdock.config,..."
- 06:0606:06, 27 July 2022 diff hist −329 AWS:Set up account →Quickstart - Creating your first AWS docking environment
- 05:5405:54, 27 July 2022 diff hist −520 AWS:Set up account →Quickstart - Creating your first AWS docking environment
- 05:4405:44, 27 July 2022 diff hist −457 AWS:Set up account →Quickstart - Creating your first AWS docking environment
- 05:3805:38, 27 July 2022 diff hist +2 AWS:Merge and download results No edit summary
- 05:3805:38, 27 July 2022 diff hist −23 AWS:Merge and download results No edit summary
- 05:3805:38, 27 July 2022 diff hist +112 AWS:Merge and download results No edit summary
- 05:3605:36, 27 July 2022 diff hist +136 AWS:Submit docking job No edit summary
- 05:3505:35, 27 July 2022 diff hist +42 AWS:Set up account No edit summary
- 05:0905:09, 27 July 2022 diff hist −180 AWS:Set up account →Creating your First AWS Environment
26 July 2022
- 17:1517:15, 26 July 2022 diff hist +166 AWS:Submit docking job →Monitoring Jobs
- 17:1417:14, 26 July 2022 diff hist −221 AWS:Submit docking job →Running supersub.bash
- 17:1317:13, 26 July 2022 diff hist +221 AWS:Submit docking job →Quick Start
- 17:1117:11, 26 July 2022 diff hist −106 AWS:Submit docking job No edit summary
- 17:1017:10, 26 July 2022 diff hist +244 AWS:Submit docking job →Resource Limits
- 17:0717:07, 26 July 2022 diff hist +1,465 AWS:Submit docking job No edit summary
- 16:5716:57, 26 July 2022 diff hist +11 N File:Spotlimits.png No edit summary current
25 July 2022
- 19:3819:38, 25 July 2022 diff hist +1,141 DOCK memory and CPU benchmark No edit summary current
- 16:5916:59, 25 July 2022 diff hist +850 N DOCK memory and CPU benchmark Created page with "Excerpt from email between Ben Tingle and Jiankun Lyu: <nowiki> JK- I have some more info on how threads/cpus work. It seems that utilizing threads does give more power, but..."
22 July 2022
- 20:4820:48, 22 July 2022 diff hist +139 Zfs →Panic!! The disk is full and I can't remove files!
- 20:4620:46, 22 July 2022 diff hist +71 Zfs →Panic!! The disk is full and I can't remove files!
- 20:4520:45, 22 July 2022 diff hist +1,418 Zfs →Troubleshooting
30 June 2022
- 18:0918:09, 30 June 2022 diff hist +215 Legacy IDs in ZINC22 No edit summary current
29 June 2022
- 19:0719:07, 29 June 2022 diff hist +7 AWS:Set up account →Creating your First AWS Environment
- 19:0619:06, 29 June 2022 diff hist +127 AWS:Set up account →Creating your First AWS Environment
- 19:0319:03, 29 June 2022 diff hist +258 AWS:Submit docking job →Running supersub.bash
- 18:5018:50, 29 June 2022 diff hist +76 AWS:Submit docking job →Monitoring Jobs
- 18:2018:20, 29 June 2022 diff hist +30 AWS:Set up account →Creating your First AWS Environment
27 June 2022
- 19:4319:43, 27 June 2022 diff hist +63 AWS:Set up account →Creating your First AWS Environment
- 19:3819:38, 27 June 2022 diff hist +307 AWS:Submit docking job →Running supersub.bash
- 19:2519:25, 27 June 2022 diff hist +256 AWS:Set up account →Installation
- 19:1819:18, 27 June 2022 diff hist +68 AWS:Submit docking job →Monitoring Jobs
- 19:1519:15, 27 June 2022 diff hist +354 AWS:Submit docking job →Running supersub.bash
24 June 2022
- 00:0500:05, 24 June 2022 diff hist +1,379 AWS:Submit docking job No edit summary
23 June 2022
- 23:3923:39, 23 June 2022 diff hist +759 Docking Analysis in DOCK3.8 →top_poses.py
- 23:3423:34, 23 June 2022 diff hist +47 Docking Analysis in DOCK3.8 No edit summary
- 23:3323:33, 23 June 2022 diff hist +376 Docking Analysis in DOCK3.8 →Scripts Description
22 June 2022
- 03:3203:32, 22 June 2022 diff hist +176 Category:AWS DOCK No edit summary current
- 03:3003:30, 22 June 2022 diff hist +307 N Category:AWS DOCK Created page with "Protocols for running DOCK software on AWS. Specifically DOCK 3.8 (and others in the DOCK3 family) Despite these protocols being tailored for the DOCK3 family of software, th..."
- 03:2403:24, 22 June 2022 diff hist +23 AWS:Merge and download results No edit summary
- 03:2403:24, 22 June 2022 diff hist +23 AWS:Set up account No edit summary
- 03:2403:24, 22 June 2022 diff hist +23 AWS:Submit docking job No edit summary
- 03:2203:22, 22 June 2022 diff hist +3,011 AWS:Submit docking job No edit summary
- 01:1901:19, 22 June 2022 diff hist +522 m AWS:Submit docking job →Approach 1: AWS CLI
- 01:1101:11, 22 June 2022 diff hist +1,862 AWS:Submit docking job No edit summary
- 00:5000:50, 22 June 2022 diff hist +22 AWS:Submit docking job →Copying data to Amazon S3
- 00:4300:43, 22 June 2022 diff hist +6 AWS:Set up account →Creating your First AWS Environment
- 00:4200:42, 22 June 2022 diff hist +72 AWS:Set up account →Creating your First AWS Environment
- 00:3800:38, 22 June 2022 diff hist +20 AWS:Set up account →Creating your First AWS Environment
- 00:3500:35, 22 June 2022 diff hist +62 AWS:Set up account →Creating your First AWS Environment
- 00:3400:34, 22 June 2022 diff hist +37 AWS:Set up account →Creating your First AWS Environment
- 00:3200:32, 22 June 2022 diff hist +54 AWS:Set up account →Creating your First AWS Environment
- 00:2900:29, 22 June 2022 diff hist +1,064 AWS:Set up account →Advanced Usage/Configuration Usage
- 00:1800:18, 22 June 2022 diff hist +56 AWS:Set up account →Creating your First AWS Environment
- 00:1600:16, 22 June 2022 diff hist +143 AWS:Set up account →Creating your First AWS Environment
- 00:1500:15, 22 June 2022 diff hist +92 N File:S3pricing.png No edit summary current
21 June 2022
- 23:5923:59, 21 June 2022 diff hist +38 AWS:Set up account →Creating your First AWS Environment
- 23:5323:53, 21 June 2022 diff hist +1,055 N AWS:Submit docking job Created page with "=== Prerequisites === * You've followed the tutorial for setting up the environment: AWS DOCK Environment Setup * Following from the previous requirement, you have the a..."
- 23:0723:07, 21 June 2022 diff hist +4 N File:Aws docking env.png No edit summary current
18 June 2022
- 00:3300:33, 18 June 2022 diff hist +79 AWS:Merge and download results →Step 1: Create an EC2 instance
- 00:1900:19, 18 June 2022 diff hist +248 AWS:Merge and download results →Step 4: Run Analysis and save results
- 00:1900:19, 18 June 2022 diff hist +4 N File:Terminateinstance.png No edit summary current
- 00:1600:16, 18 June 2022 diff hist +273 AWS:Merge and download results →Step 1: Create an EC2 instance
- 00:1600:16, 18 June 2022 diff hist +4 N File:Instancelaunched3.png No edit summary current
- 00:1600:16, 18 June 2022 diff hist +4 N File:Instancelaunched2.png No edit summary current
- 00:1600:16, 18 June 2022 diff hist +4 N File:Instancelaunched1.png No edit summary current
- 00:1500:15, 18 June 2022 diff hist +4 N File:Configstorage.png No edit summary current
- 00:1500:15, 18 June 2022 diff hist +4 N File:Keypair.png No edit summary current
- 00:1300:13, 18 June 2022 diff hist +4 N File:Instancetype.png No edit summary current
- 00:1300:13, 18 June 2022 diff hist +15 N File:Launchinstances.png No edit summary current
- 00:1200:12, 18 June 2022 diff hist +2,519 AWS:Merge and download results No edit summary
17 June 2022
- 23:4223:42, 17 June 2022 diff hist +1,868 N AWS:Merge and download results Created page with "=== Prerequisites === github personal access token & DOCK repository access rights (https://docs.github.com/en/authentication/keeping-your-account-and-data-secure/creating-a-..."
13 June 2022
- 23:5823:58, 13 June 2022 diff hist −8 Search zinc22.py →comb_legacy_files.py
- 23:5323:53, 13 June 2022 diff hist +236 Search zinc22.py →comb_legacy_files.py
- 23:1823:18, 13 June 2022 diff hist +141 OCI Slurm Autoscaling No edit summary
- 23:1623:16, 13 June 2022 diff hist +2,824 N OCI Slurm Autoscaling Created page with "* Create a compartment for your autoscaling resources <nowiki> SlurmAutoScaling</nowiki> * Create a dynamic group for autoscaling instances. Add the following as a matching..."
10 June 2022
- 23:1423:14, 10 June 2022 diff hist −12 Search zinc22.py No edit summary
- 23:1323:13, 10 June 2022 diff hist +1 Search zinc22.py →Location
- 23:1323:13, 10 June 2022 diff hist +3 Search zinc22.py →Location
- 23:1323:13, 10 June 2022 diff hist +258 Search zinc22.py No edit summary
- 22:5722:57, 10 June 2022 diff hist +6 Search zinc22.py →Description
- 22:5722:57, 10 June 2022 diff hist +129 Search zinc22.py →Location
- 22:5522:55, 10 June 2022 diff hist +64 Search zinc22.py →Location
- 22:4622:46, 10 June 2022 diff hist +17 Search zinc22.py →comb_legacy_files.py
- 22:4522:45, 10 June 2022 diff hist +142 Search zinc22.py →comb_legacy_files.py
- 22:4422:44, 10 June 2022 diff hist +9 Search zinc22.py →Dealing with NULL
- 22:4322:43, 10 June 2022 diff hist +145 Search zinc22.py No edit summary
- 22:4122:41, 10 June 2022 diff hist −87 Search zinc22.py →comb_legacy_files.py
- 22:4122:41, 10 June 2022 diff hist +765 Search zinc22.py No edit summary
- 00:5900:59, 10 June 2022 diff hist +22 Search zinc22.py No edit summary
- 00:5900:59, 10 June 2022 diff hist +112 Search zinc22.py No edit summary
9 June 2022
- 09:1409:14, 9 June 2022 diff hist −63 Search zinc22.py →Dealing with NULL
- 09:1209:12, 9 June 2022 diff hist +4 Search zinc22.py →Dealing with NULL
- 09:1209:12, 9 June 2022 diff hist +36 Search zinc22.py →Dealing with NULL
- 09:1109:11, 9 June 2022 diff hist +165 Search zinc22.py →Dealing with NULL
- 09:1009:10, 9 June 2022 diff hist +4 Search zinc22.py →Dealing with NULL
- 09:1009:10, 9 June 2022 diff hist −86 Search zinc22.py →Dealing with NULL
- 09:1009:10, 9 June 2022 diff hist −2 Search zinc22.py →Dealing with NULL
- 09:0909:09, 9 June 2022 diff hist 0 Search zinc22.py →Dealing with NULL
- 09:0909:09, 9 June 2022 diff hist +79 Search zinc22.py →Dealing with NULL
- 09:0809:08, 9 June 2022 diff hist +1,359 Search zinc22.py No edit summary
- 07:2107:21, 9 June 2022 diff hist +214 Search zinc22.py No edit summary
- 07:2007:20, 9 June 2022 diff hist −2 Search zinc22.py →Usage w/ Bash on BKS cluster
- 07:1907:19, 9 June 2022 diff hist −9 Search zinc22.py No edit summary
- 07:1807:18, 9 June 2022 diff hist +252 Search zinc22.py No edit summary
- 07:1507:15, 9 June 2022 diff hist −2 Search zinc22.py No edit summary
- 07:1207:12, 9 June 2022 diff hist −4 Search zinc22.py No edit summary
- 07:0107:01, 9 June 2022 diff hist −7 Search zinc22.py No edit summary
- 06:1906:19, 9 June 2022 diff hist −158 Search zinc22.py No edit summary
- 06:1806:18, 9 June 2022 diff hist +295 Search zinc22.py No edit summary
8 June 2022
- 21:5121:51, 8 June 2022 diff hist +322 Search zinc22.py No edit summary
- 21:4821:48, 8 June 2022 diff hist +105 Search zinc22.py No edit summary
- 21:4821:48, 8 June 2022 diff hist +899 N Search zinc22.py Created page with " <nowiki> usage: search_zinc22.py [-h] [--configuration-server-url CONFIGURATION_SERVER_URL] zinc_id_in results_out positional..."
19 May 2022
- 22:3522:35, 19 May 2022 diff hist −177 How to compile DOCK No edit summary
- 22:3422:34, 19 May 2022 diff hist +168 How to compile DOCK No edit summary
- 21:4021:40, 19 May 2022 diff hist +1,040 N Legacy IDs in ZINC22 Created page with "ZINC22 is by far the largest chemical database this lab has built, and with it's fantastic size we have found fantastic new difficulties. When we receive chemical libraries f..."
- 20:2620:26, 19 May 2022 diff hist +132 How to compile DOCK →compiling dock3.8
- 20:2220:22, 19 May 2022 diff hist +342 How to compile DOCK No edit summary
29 April 2022
- 01:5401:54, 29 April 2022 diff hist −7 How to compile DOCK →compiling dock3.8
- 01:5301:53, 29 April 2022 diff hist +245 How to compile DOCK →gfortran instructions
- 01:5201:52, 29 April 2022 diff hist +1,789 How to compile DOCK No edit summary
22 April 2022
- 21:0321:03, 22 April 2022 diff hist +139 AWS:Set up account No edit summary
- 20:3620:36, 22 April 2022 diff hist +117 AWS:Set up account →Creating your First AWS Environment
22 March 2022
- 20:4720:47, 22 March 2022 diff hist −120 How to dock in DOCK3.8 →DOCKFILES
- 20:3020:30, 22 March 2022 diff hist +6 How to dock in DOCK3.8 →Examples
- 17:5017:50, 22 March 2022 diff hist +137 How to dock in DOCK3.8 →Note on using SHRTCACHE and LONGCACHE
- 17:4517:45, 22 March 2022 diff hist +10 How to dock in DOCK3.8 →Note on using SHRTCACHE and LONGCACHE
- 17:4217:42, 22 March 2022 diff hist +1,351 How to dock in DOCK3.8 No edit summary
18 March 2022
- 07:4507:45, 18 March 2022 diff hist +50 AWS:Set up account →Creating your First AWS Environment
- 04:2304:23, 18 March 2022 diff hist +12 AWS:Set up account →Creating your First AWS Environment
- 04:2304:23, 18 March 2022 diff hist +4 AWS:Set up account →Creating your First Environment
- 04:2304:23, 18 March 2022 diff hist +12 AWS:Set up account →Running the Scripts
- 04:2104:21, 18 March 2022 diff hist +215 AWS:Set up account →Advanced Usage/Configuration Usage
- 04:1604:16, 18 March 2022 diff hist +71 AWS:Set up account →Container Environment
- 04:1504:15, 18 March 2022 diff hist +23 AWS:Set up account →Container Environment
- 04:1404:14, 18 March 2022 diff hist +265 AWS:Set up account →Container Environment
- 04:1104:11, 18 March 2022 diff hist +14 AWS:Set up account →Installation
- 04:1104:11, 18 March 2022 diff hist +11 AWS:Set up account →Installation
- 04:1004:10, 18 March 2022 diff hist +649 AWS:Set up account →Container Environment
- 04:0504:05, 18 March 2022 diff hist +197 AWS:Set up account No edit summary
- 01:1801:18, 18 March 2022 diff hist +62 AWS:Set up account →Running the Scripts
- 01:1501:15, 18 March 2022 diff hist +152 AWS:Set up account →Installation
- 01:1401:14, 18 March 2022 diff hist +36 AWS:Set up account No edit summary
- 01:1001:10, 18 March 2022 diff hist +69 AWS:Set up account →Container Environment
- 01:0701:07, 18 March 2022 diff hist −139 AWS:Set up account →Installation
- 01:0501:05, 18 March 2022 diff hist +35 AWS:Set up account →Running the Scripts
- 01:0501:05, 18 March 2022 diff hist +33 AWS:Set up account →Installation
- 01:0401:04, 18 March 2022 diff hist +370 AWS:Set up account →Installation
- 00:1200:12, 18 March 2022 diff hist −4 AWS:Set up account →Running the Scripts
- 00:0800:08, 18 March 2022 diff hist −115 AWS:Set up account →Configuration Usage
- 00:0000:00, 18 March 2022 diff hist +7 AWS:Set up account →Environment Creation Steps
17 March 2022
- 23:5523:55, 17 March 2022 diff hist +362 AWS:Set up account No edit summary
- 19:5319:53, 17 March 2022 diff hist −541 AWS:Set up account No edit summary
- 19:5019:50, 17 March 2022 diff hist +273 AWS:Set up account →Installation
- 19:4719:47, 17 March 2022 diff hist +24 AWS:Set up account →Running the Scripts
- 19:4619:46, 17 March 2022 diff hist +206 AWS:Set up account →Running the Scripts
- 19:4519:45, 17 March 2022 diff hist +132 AWS:Set up account →Environment Creation Steps
- 19:3919:39, 17 March 2022 diff hist +139 AWS:Set up account →Installation
- 19:3819:38, 17 March 2022 diff hist +937 AWS:Set up account No edit summary
- 19:2919:29, 17 March 2022 diff hist −151 AWS:Set up account No edit summary
- 00:2100:21, 17 March 2022 diff hist +193 AWS:Set up account →Installation of Environment
- 00:2000:20, 17 March 2022 diff hist −947 AWS:Set up account →Getting Started
15 March 2022
- 19:4619:46, 15 March 2022 diff hist −668 How to dock in DOCK3.8 →Tip: Using Wynton's $TMPDIR
- 19:4519:45, 15 March 2022 diff hist +24 How to dock in DOCK3.8 →Developer Example: Running jobs from scratch
- 19:4319:43, 15 March 2022 diff hist +10 How to dock in DOCK3.8 →Examples
- 19:4219:42, 15 March 2022 diff hist −684 How to dock in DOCK3.8 →Submitting Jobs/Running the Script
- 19:4119:41, 15 March 2022 diff hist +14 How to dock in DOCK3.8 →Differences from DOCK.3.7
- 19:2619:26, 15 March 2022 diff hist +22 How to dock in DOCK3.8 →Installation/Download
- 19:2519:25, 15 March 2022 diff hist −43 How to dock in DOCK3.8 →Installation/Download
- 19:2019:20, 15 March 2022 diff hist +18 How to dock in DOCK3.8 →Examples
- 19:1819:18, 15 March 2022 diff hist +36 How to dock in DOCK3.8 →Examples
- 19:0519:05, 15 March 2022 diff hist 0 How to dock in DOCK3.8 →Examples
- 19:0219:02, 15 March 2022 diff hist +174 How to dock in DOCK3.8 →Installation/Download
10 March 2022
- 00:3200:32, 10 March 2022 diff hist +650 AWS:Set up account →Example: Setting up your first awsdock environment
3 March 2022
- 22:3122:31, 3 March 2022 diff hist +107 AWS:Set up account →Getting Started
24 January 2022
- 22:4122:41, 24 January 2022 diff hist +19 Building The 3D Pipeline ZINC22 →Setup Instructions
- 22:3922:39, 24 January 2022 diff hist +49 Building The 3D Pipeline ZINC22 →Setup Instructions
- 22:3522:35, 24 January 2022 diff hist +224 Building The 3D Pipeline ZINC22 →Running The Script
- 22:3222:32, 24 January 2022 diff hist +128 Building The 3D Pipeline ZINC22 →Running The Script
20 January 2022
- 20:3720:37, 20 January 2022 diff hist +1,943 AWS:Set up account No edit summary
- 19:4919:49, 20 January 2022 diff hist +113 AWS:Set up account No edit summary
- 19:4519:45, 20 January 2022 diff hist +3,887 AWS:Set up account No edit summary
- 07:2507:25, 20 January 2022 diff hist −251 AWS:Set up account →aws configure
- 07:2307:23, 20 January 2022 diff hist +194 AWS:Set up account →aws configure
- 04:2704:27, 20 January 2022 diff hist +2,582 N AWS:Set up account Created page with "This page pertains to the scripts created by Benjamin Tingle to set up an environment for running DOCK workloads in AWS. WIP: Not complete, just saving progress = Getting S..."
2 December 2021
- 23:1823:18, 2 December 2021 diff hist +18 AWS Auto Scaling No edit summary current
- 23:1723:17, 2 December 2021 diff hist +18 AWS No edit summary current
- 23:1723:17, 2 December 2021 diff hist +47 N Category:AWS Created page with "Tutorials relating to using Amazon web services"
- 23:1623:16, 2 December 2021 diff hist +18 Docking in AWS With DOCK 3.8 No edit summary current
- 23:1623:16, 2 December 2021 diff hist +18 Pushing Docker Image To AWS No edit summary current
- 23:1423:14, 2 December 2021 diff hist +2,975 N Pushing Docker Image To AWS Using the aws cli to upload a docker image to AWS ECR (elastic container registry)
25 August 2021
24 August 2021
- 01:2701:27, 24 August 2021 diff hist +1,513 N 3D Pipeline Explanation Created page with "From email to Seth: The way the output file from the tautprot_cxcalc.sh step looks like current is this: [smiles] [zinc id] [protomer id] The script generates multiple file..." current
10 August 2021
- 19:4719:47, 10 August 2021 diff hist +296 N 3D In Cori Created page with "Cori has some unconventional requirements for submitting jobs, I'll relay those here: <nowiki> --constraint=haswell --qos=regular (time limit 24 hours) --qos=debug (time l..." current
27 July 2021
- 17:1317:13, 27 July 2021 diff hist +13 Docking Analysis in DOCK3.8 →Location of new scripts/Install Instructions
- 17:1017:10, 27 July 2021 diff hist −165 Docking Analysis in DOCK3.8 →Location of new scripts/Install Instructions
- 17:0917:09, 27 July 2021 diff hist +7 m Docking Analysis in DOCK3.8 →Location of new scripts/Install Instructions
- 17:0617:06, 27 July 2021 diff hist +2 m Docking Analysis in DOCK3.8 →Location of new scripts/Install Instructions
- 17:0617:06, 27 July 2021 diff hist +16 Docking Analysis in DOCK3.8 →Location of new scripts/Install Instructions
- 17:0317:03, 27 July 2021 diff hist +90 DOCK 3.7 →Tutorials current
- 17:0117:01, 27 July 2021 diff hist +109 How to dock in DOCK3.8 No edit summary
- 16:4516:45, 27 July 2021 diff hist +16 How to dock in DOCK3.8 →Running the Script
2 June 2021
- 19:4719:47, 2 June 2021 diff hist −2 Docking in AWS With DOCK 3.8 →Misc: Configuring Launch Template with Dockerhub credentials
28 May 2021
- 19:0219:02, 28 May 2021 diff hist +2,240 N Python DOCK3.8 Created page with "Python is used extensively in DOCK 3.8 scripts, and multiple versions of python are required to run the full suite of software. == top_poses.py : Python 3.8 == $DOCKBASE/ana..." current
15 May 2021
- 21:1921:19, 15 May 2021 diff hist +182 m Docking in AWS With DOCK 3.8 →Optional: AWS credentials
- 21:1521:15, 15 May 2021 diff hist +210 m Docking in AWS With DOCK 3.8 →Optional: AWS credentials
14 May 2021
- 18:5618:56, 14 May 2021 diff hist +72 Docking in AWS With DOCK 3.8 →S3_INPUT_LOCATION
- 18:5418:54, 14 May 2021 diff hist +97 Docking in AWS With DOCK 3.8 →Misc: Configuring Launch Template with Dockerhub credentials
- 18:5318:53, 14 May 2021 diff hist −10 m Docking in AWS With DOCK 3.8 →Misc: Configuring Launch Template with Dockerhub credentials
- 18:5118:51, 14 May 2021 diff hist +168 Docking in AWS With DOCK 3.8 →Misc: Configuring Launch Template with Dockerhub credentials
- 18:4818:48, 14 May 2021 diff hist +2 Docking in AWS With DOCK 3.8 →Misc: Configuring Launch Template with Dockerhub credentials
- 18:2718:27, 14 May 2021 diff hist +1,938 Docking in AWS With DOCK 3.8 No edit summary
11 May 2021
- 19:0519:05, 11 May 2021 diff hist +165 Docking in AWS With DOCK 3.8 No edit summary
- 19:0419:04, 11 May 2021 diff hist +100 m Docking in AWS With DOCK 3.8 →Misc: Configuring Launch Template with Dockerhub credentials
- 19:0319:03, 11 May 2021 diff hist +95 Docking in AWS With DOCK 3.8 →Misc: Configuring Launch Template with Dockerhub credentials
10 May 2021
- 20:2920:29, 10 May 2021 diff hist +162 Docking in AWS With DOCK 3.8 →Misc: Configuring Launch Template with Dockerhub credentials
- 18:2318:23, 10 May 2021 diff hist +19 Docking in AWS With DOCK 3.8 →Optional: AWS credentials
- 18:2018:20, 10 May 2021 diff hist +1,491 Docking in AWS With DOCK 3.8 No edit summary
- 18:0618:06, 10 May 2021 diff hist +741 Docking in AWS With DOCK 3.8 No edit summary
- 17:5317:53, 10 May 2021 diff hist +3,028 N Docking in AWS With DOCK 3.8 Created page with "Dockerhub Tag: btingle/dockaws:testing === Environment Variable Input === ==== SHRTCACHE ==== description: The base directory where intermediate input/output will be store..."
5 May 2021
- 19:5019:50, 5 May 2021 diff hist +16 Building The 3D Pipeline ZINC22 No edit summary
- 19:1119:11, 5 May 2021 diff hist +184 Building The 3D Pipeline ZINC22 →Introduction
- 19:0919:09, 5 May 2021 diff hist +307 Building The 3D Pipeline ZINC22 →DOCK_VERSION
- 19:0319:03, 5 May 2021 diff hist +197 Building The 3D Pipeline ZINC22 →Setup Instructions
- 18:3418:34, 5 May 2021 diff hist +5 m Building The 3D Pipeline ZINC22 →Setup Instructions
- 18:3418:34, 5 May 2021 diff hist +13 Building The 3D Pipeline ZINC22 →Setup Instructions
- 18:3318:33, 5 May 2021 diff hist +376 Building The 3D Pipeline ZINC22 →Setup Instructions
- 18:2618:26, 5 May 2021 diff hist +255 Building The 3D Pipeline ZINC22 No edit summary
- 01:3901:39, 5 May 2021 diff hist +1,097 Docking Analysis in DOCK3.8 →Scripts Description
27 April 2021
- 00:4800:48, 27 April 2021 diff hist 0 Docking Analysis in DOCK3.8 →Location of new scripts/Install Instructions
- 00:4800:48, 27 April 2021 diff hist +139 Docking Analysis in DOCK3.8 No edit summary
- 00:4700:47, 27 April 2021 diff hist +405 Docking Analysis in DOCK3.8 →Location of new scripts/Install Instructions
20 April 2021
- 21:4221:42, 20 April 2021 diff hist +1,893 N Ben DOCKAWS Notes Created page with " <nowiki> cat > ecs-secret-permissions-policy.txt <<EOF { "Version":"2012-10-17", "Statement": [ { "Effect":"Allow", ..." current
15 April 2021
- 23:1223:12, 15 April 2021 diff hist +259 Docking Analysis in DOCK3.8 →Location of new scripts/Install Instructions
14 April 2021
- 04:2204:22, 14 April 2021 diff hist +109 Docking Analysis in DOCK3.8 →Location of new scripts/Install Instructions
- 04:0704:07, 14 April 2021 diff hist +65 Docking Analysis in DOCK3.8 →Checking Logs
- 03:5103:51, 14 April 2021 diff hist +281 Docking Analysis in DOCK3.8 →Checking Logs
- 02:5402:54, 14 April 2021 diff hist +47 Docking Analysis in DOCK3.8 →Checking Logs
- 02:5202:52, 14 April 2021 diff hist +10 Docking Analysis in DOCK3.8 →Description
- 02:5202:52, 14 April 2021 diff hist +88 Docking Analysis in DOCK3.8 →Location of new scripts/Install Instructions
- 02:5102:51, 14 April 2021 diff hist +62 Docking Analysis in DOCK3.8 →Location of new scripts/Install Instructions
- 02:4602:46, 14 April 2021 diff hist −2 Docking Analysis in DOCK3.8 →run_top_poses_mr.bash
- 02:4302:43, 14 April 2021 diff hist +93 Docking Analysis in DOCK3.8 →Checking Logs
- 02:3602:36, 14 April 2021 diff hist +18 Docking Analysis in DOCK3.8 →run_top_poses_mr.bash
- 02:3402:34, 14 April 2021 diff hist +3,787 N Docking Analysis in DOCK3.8 Created page with "== Location of new scripts/Install Instructions == /wynton/home/btingle/bin/top_poses All programs described are located on this directory for now. Github link soon. Note t..."
5 April 2021
- 20:0520:05, 5 April 2021 diff hist +8 How to dock in DOCK3.8 →Installation/Download
- 20:0520:05, 5 April 2021 diff hist +2 How to dock in DOCK3.8 →Installation/Download
- 20:0520:05, 5 April 2021 diff hist +571 How to dock in DOCK3.8 No edit summary
- 19:4319:43, 5 April 2021 diff hist +281 How to dock in DOCK3.8 →Optional Arguments
- 19:4019:40, 5 April 2021 diff hist +75 How to dock in DOCK3.8 →Tip: Using Wynton's $TMPDIR
- 19:3819:38, 5 April 2021 diff hist −6 How to dock in DOCK3.8 →Tip: Using Wynton's $TMPDIR
- 19:3719:37, 5 April 2021 diff hist +290 How to dock in DOCK3.8 →Tip: Using Wynton's $TMPDIR
23 March 2021
- 19:4119:41, 23 March 2021 diff hist +578 How to dock in DOCK3.8 No edit summary
22 March 2021
- 20:2820:28, 22 March 2021 diff hist +33 How to dock in DOCK3.8 →Large Docking Jobs
- 20:2720:27, 22 March 2021 diff hist +26 How to dock in DOCK3.8 →Large Docking Jobs
- 20:2720:27, 22 March 2021 diff hist +41 How to dock in DOCK3.8 →Large Docking Jobs
- 20:2120:21, 22 March 2021 diff hist +37 How to dock in DOCK3.8 →Developer Example: Running jobs from scratch
- 20:2020:20, 22 March 2021 diff hist +2 How to dock in DOCK3.8 →Developer Example: Running jobs from scratch
- 20:1120:11, 22 March 2021 diff hist +14 How to dock in DOCK3.8 →Large Docking Jobs
- 17:5517:55, 22 March 2021 diff hist +3 How to dock in DOCK3.8 →Large Docking Jobs
- 17:5417:54, 22 March 2021 diff hist +141 How to dock in DOCK3.8 →Large Docking Jobs
20 March 2021
- 08:0308:03, 20 March 2021 diff hist +17 How to dock in DOCK3.8 →Developer Example: Running jobs from scratch
- 07:5407:54, 20 March 2021 diff hist −12 How to dock in DOCK3.8 →Developer Example: Running jobs from scratch
- 07:5207:52, 20 March 2021 diff hist +1,737 How to dock in DOCK3.8 →Developer Example: Running jobs from scratch
19 March 2021
- 23:4723:47, 19 March 2021 diff hist +2,584 How to dock in DOCK3.8 No edit summary
- 22:5822:58, 19 March 2021 diff hist +53 How to dock in DOCK3.8 →Example: Running a lot of docking jobs
- 22:5722:57, 19 March 2021 diff hist −1 How to dock in DOCK3.8 →DOCKEXEC
- 22:5722:57, 19 March 2021 diff hist +29 How to dock in DOCK3.8 →DOCKFILES
- 22:5622:56, 19 March 2021 diff hist +130 How to dock in DOCK3.8 →Appendix: Docking mono-cations of ZINC22 with DOCK3.8 on Wynton
- 22:5122:51, 19 March 2021 diff hist +57 How to dock in DOCK3.8 →LONGCACHE
- 22:5022:50, 19 March 2021 diff hist −81 How to dock in DOCK3.8 →LONGCACHE
- 22:4822:48, 19 March 2021 diff hist +175 How to dock in DOCK3.8 →DOCKFILES
- 22:4622:46, 19 March 2021 diff hist +397 How to dock in DOCK3.8 No edit summary
2 March 2021
- 19:2019:20, 2 March 2021 diff hist +206 How to dock in DOCK3.8 →DOCKEXEC
24 February 2021
- 23:5823:58, 24 February 2021 diff hist −11 How to dock in DOCK3.8 →Example: Running a lot of docking jobs
- 23:5623:56, 24 February 2021 diff hist +43 How to dock in DOCK3.8 →Examples
- 23:5623:56, 24 February 2021 diff hist +604 How to dock in DOCK3.8 No edit summary
- 20:3920:39, 24 February 2021 diff hist +63 How to dock in DOCK3.8 →Required Arguments
- 20:3720:37, 24 February 2021 diff hist +123 How to dock in DOCK3.8 →INPUT_SOURCE
18 February 2021
- 18:4118:41, 18 February 2021 diff hist +40 Building The 3D Pipeline ZINC22 →SOFT_HOME
- 18:4018:40, 18 February 2021 diff hist +20 Building The 3D Pipeline ZINC22 →SOFT_HOME
- 18:4018:40, 18 February 2021 diff hist +153 Building The 3D Pipeline ZINC22 →Script Arguments
- 18:3818:38, 18 February 2021 diff hist +475 Building The 3D Pipeline ZINC22 →SOFT_HOME
- 18:3518:35, 18 February 2021 diff hist +10 Building The 3D Pipeline ZINC22 →Setup Instructions
- 18:3318:33, 18 February 2021 diff hist +5 Building The 3D Pipeline ZINC22 →Setup Instructions
- 18:3218:32, 18 February 2021 diff hist +299 Building The 3D Pipeline ZINC22 No edit summary
- 18:0118:01, 18 February 2021 diff hist +10 Building The 3D Pipeline ZINC22 →SOFT_HOME
- 18:0018:00, 18 February 2021 diff hist +34 Building The 3D Pipeline ZINC22 →LONGCACHE
- 17:5817:58, 18 February 2021 diff hist +5 Building The 3D Pipeline ZINC22 →SOFT_HOME
- 17:5817:58, 18 February 2021 diff hist +26 Building The 3D Pipeline ZINC22 →SOFT_HOME
- 17:5817:58, 18 February 2021 diff hist +65 Building The 3D Pipeline ZINC22 →Script Arguments
9 February 2021
- 21:4021:40, 9 February 2021 diff hist −28 ZINC22:Singularity →how to build the singularity image current
- 21:3721:37, 9 February 2021 diff hist −7 ZINC22:Singularity →how to build the singularity image
- 21:3621:36, 9 February 2021 diff hist +170 ZINC22:Singularity →how to build the singularity image
- 21:3321:33, 9 February 2021 diff hist +396 ZINC22:Singularity →how to build the singularity image
8 February 2021
- 22:0222:02, 8 February 2021 diff hist +54 ZINC22:Singularity →how to use the singularity image
- 22:0122:01, 8 February 2021 diff hist +100 ZINC22:Singularity →how to build the singularity image
- 22:0022:00, 8 February 2021 diff hist +28 ZINC22:Singularity →how to build the singularity image
- 21:5921:59, 8 February 2021 diff hist +629 ZINC22:Singularity →how to build the singularity image
- 18:2218:22, 8 February 2021 diff hist −148 Building The 3D Pipeline ZINC22 →Running The Script
29 January 2021
- 03:2203:22, 29 January 2021 diff hist +553 How to dock in DOCK3.8 No edit summary
28 January 2021
- 21:3321:33, 28 January 2021 diff hist −21 How to dock in DOCK3.8 →Example: Running a lot of docking jobs
- 21:3221:32, 28 January 2021 diff hist −8 How to dock in DOCK3.8 →Example: Running a lot of docking jobs
- 21:2921:29, 28 January 2021 diff hist −61 How to dock in DOCK3.8 →Required Arguments
- 21:2821:28, 28 January 2021 diff hist 0 How to dock in DOCK3.8 →Optional Arguments
- 21:2721:27, 28 January 2021 diff hist +1,633 How to dock in DOCK3.8 No edit summary
- 21:1321:13, 28 January 2021 diff hist +39 How to dock in DOCK3.8 No edit summary
27 January 2021
- 19:1519:15, 27 January 2021 diff hist −1 Building The 3D Pipeline ZINC22 →Setup Instructions
- 18:5918:59, 27 January 2021 diff hist +11 Building The 3D Pipeline ZINC22 →LONGCACHE
- 18:5818:58, 27 January 2021 diff hist −295 Building The 3D Pipeline ZINC22 →Script Arguments
- 18:5618:56, 27 January 2021 diff hist +170 Building The 3D Pipeline ZINC22 →Running The Script
25 December 2020
- 07:4907:49, 25 December 2020 diff hist +73 2dload.py →Adding data with 2dload current
- 05:2905:29, 25 December 2020 diff hist +72 2dload.py →Adding data with 2dload
- 05:2405:24, 25 December 2020 diff hist +34 2dload.py →Adding data with 2dload
- 05:1905:19, 25 December 2020 diff hist +181 2dload.py No edit summary
- 05:1605:16, 25 December 2020 diff hist +14 2dload.py No edit summary
- 05:1505:15, 25 December 2020 diff hist +589 2dload.py →Adding data with 2dload
- 05:0305:03, 25 December 2020 diff hist +54 2dload.py →Adding data with 2dload
- 05:0005:00, 25 December 2020 diff hist +1,654 N 2dload.py Created page with "2dload.py is BKSLab's ZINC22 database management program, created by Benjamin Tingle. 2dload.py has three basic functionalities: * 2dload.py add * 2dload.py rollback * 2dloa..."
- 04:2704:27, 25 December 2020 diff hist +354 ZINC22 Partitions No edit summary current
- 00:4200:42, 25 December 2020 diff hist +450 ZINC22 Partitions No edit summary
- 00:3700:37, 25 December 2020 diff hist +168 ZINC22 Partitions No edit summary
- 00:3500:35, 25 December 2020 diff hist 0 File:Partitions new.PNG Btingle uploaded a new version of "File:Partitions new.PNG" current
- 00:3400:34, 25 December 2020 diff hist +16 ZINC22 Partitions No edit summary
- 00:3300:33, 25 December 2020 diff hist +77 ZINC22 Partitions No edit summary
- 00:3200:32, 25 December 2020 diff hist +1,804 N ZINC22 Partitions Created page with "The ZINC22 molecule database is sorted into buckets that we call tranches. The contents of each tranche are distinguished by a specific range of physiochemical properties, nam..."
24 November 2020
- 18:3318:33, 24 November 2020 diff hist +148 Building The 3D Pipeline ZINC22 No edit summary
20 November 2020
- 18:5918:59, 20 November 2020 diff hist +143 Restartable DOCK37 →Running & Restartability
- 07:3407:34, 20 November 2020 diff hist 0 Restartable DOCK37 →Required Input
- 07:3007:30, 20 November 2020 diff hist +60 Restartable DOCK37 →Required Input
- 07:2807:28, 20 November 2020 diff hist +2 Restartable DOCK37 →Additional Notes
- 07:2607:26, 20 November 2020 diff hist +38 Restartable DOCK37 →Required Input
- 07:2507:25, 20 November 2020 diff hist +85 Restartable DOCK37 →Running & Restartability
- 05:2405:24, 20 November 2020 diff hist −6 Restartable DOCK37 →Running & Restartability
- 02:1002:10, 20 November 2020 diff hist +178 Restartable DOCK37 No edit summary
- 02:0402:04, 20 November 2020 diff hist +1 Restartable DOCK37 →Required Input
- 02:0402:04, 20 November 2020 diff hist +6 Restartable DOCK37 →Required Input
- 02:0202:02, 20 November 2020 diff hist +8 Restartable DOCK37 →Running & Restartability
- 02:0102:01, 20 November 2020 diff hist +2,449 N Restartable DOCK37 Created page with "==== Required Input ==== INDOCK split database index file The name of the split database index file is defined in INDOCK. Most INDOCK files name this file split_database_ind..."
18 November 2020
- 23:3223:32, 18 November 2020 diff hist +99 Building The 3D Pipeline ZINC22 →Running The Script
- 21:4321:43, 18 November 2020 diff hist +141 Building The 3D Pipeline ZINC22 →Repatriation
- 21:4121:41, 18 November 2020 diff hist +15 Building The 3D Pipeline ZINC22 →Running The Script
- 21:3921:39, 18 November 2020 diff hist +150 Building The 3D Pipeline ZINC22 →Setup Instructions
- 21:3721:37, 18 November 2020 diff hist +114 Building The 3D Pipeline ZINC22 →Setup Instructions
- 21:3121:31, 18 November 2020 diff hist −3 Building The 3D Pipeline ZINC22 →Setup Instructions
- 21:2721:27, 18 November 2020 diff hist +91 Building The 3D Pipeline ZINC22 →Running The Script
- 21:2521:25, 18 November 2020 diff hist −10 Building The 3D Pipeline ZINC22 →Running The Script
- 21:1921:19, 18 November 2020 diff hist −1 Building The 3D Pipeline ZINC22 →SBATCH_ARGS
- 21:1921:19, 18 November 2020 diff hist +127 Building The 3D Pipeline ZINC22 →Script Arguments
10 November 2020
- 20:1820:18, 10 November 2020 diff hist +125 Building The 3D Pipeline ZINC22 →Running The Script
- 20:1620:16, 10 November 2020 diff hist 0 Building The 3D Pipeline ZINC22 →Running The Script
9 November 2020
- 17:1817:18, 9 November 2020 diff hist +147 2dload →Command Description
5 November 2020
- 18:0718:07, 5 November 2020 diff hist −22 2dload →New 2D instructions
- 18:0618:06, 5 November 2020 diff hist +4,646 N 2dload Created page with "= New 2D instructions = === New commands === 1. pre_process_partition.bash [partition_id] [tranches] 2. python 2dload.py add [partition_id] [preprocess_file] [catalog_short..."
20 October 2020
- 18:2018:20, 20 October 2020 diff hist +22 Building The 3D Pipeline ZINC22 →Running The Script
- 18:1618:16, 20 October 2020 diff hist +289 Building The 3D Pipeline ZINC22 →Script Arguments
16 October 2020
- 01:3701:37, 16 October 2020 diff hist −30 Building The 3D Pipeline ZINC22 →Setup Instructions
- 01:2201:22, 16 October 2020 diff hist +9 Building The 3D Pipeline ZINC22 →Repatriation
- 01:1701:17, 16 October 2020 diff hist +221 Building The 3D Pipeline ZINC22 →Script Arguments
- 01:1401:14, 16 October 2020 diff hist +20 Building The 3D Pipeline ZINC22 →Running The Script
- 01:1301:13, 16 October 2020 diff hist +802 Building The 3D Pipeline ZINC22 →Input And Output
- 01:0301:03, 16 October 2020 diff hist +568 Building The 3D Pipeline ZINC22 No edit summary
- 00:5100:51, 16 October 2020 diff hist −59 Building The 3D Pipeline ZINC22 →Errors
- 00:4200:42, 16 October 2020 diff hist 0 Building The 3D Pipeline ZINC22 →Running The Script
- 00:4100:41, 16 October 2020 diff hist −1,283 Building The 3D Pipeline ZINC22 No edit summary
15 October 2020
- 22:3422:34, 15 October 2020 diff hist −3 Building The 3D Pipeline ZINC22 →Setup Instructions
- 22:3322:33, 15 October 2020 diff hist +1,308 Building The 3D Pipeline ZINC22 →Input And Output
- 22:3222:32, 15 October 2020 diff hist +16 Building The 3D Pipeline ZINC22 →Input And Output
- 22:3222:32, 15 October 2020 diff hist +186 Building The 3D Pipeline ZINC22 →Input And Output
- 22:3022:30, 15 October 2020 diff hist +78 Building The 3D Pipeline ZINC22 →Running The Script
- 22:2922:29, 15 October 2020 diff hist +24 Building The 3D Pipeline ZINC22 →Running The Script
- 22:2822:28, 15 October 2020 diff hist +59 Building The 3D Pipeline ZINC22 →Errors
- 22:2722:27, 15 October 2020 diff hist −1 Building The 3D Pipeline ZINC22 →Additional Notes
- 22:2522:25, 15 October 2020 diff hist +58 Building The 3D Pipeline ZINC22 →Setup Instructions
- 22:2422:24, 15 October 2020 diff hist +265 Building The 3D Pipeline ZINC22 →Running The Script
- 22:2222:22, 15 October 2020 diff hist +414 Building The 3D Pipeline ZINC22 →Running The Script
- 20:1720:17, 15 October 2020 diff hist +224 Building The 3D Pipeline ZINC22 →Running The Script
18 September 2020
- 20:2120:21, 18 September 2020 diff hist +12 Building The 3D Pipeline ZINC22 →Setup Instructions
- 20:0920:09, 18 September 2020 diff hist +4,201 N Building The 3D Pipeline ZINC22 Created page with "== Introduction == The 3D pipeline is a collection of scripts and software packages that enable the massively parallel creation of dockable 3D molecules. == Requirements == ..."
16 July 2020
- 22:4622:46, 16 July 2020 diff hist +48 New 3D Building On Wynton →Revised 3D Building On Wynton current
- 22:4422:44, 16 July 2020 diff hist +3 New 3D Building On Wynton →Revised 3D Building On Wynton
- 22:2322:23, 16 July 2020 diff hist +580 New 3D Building On Wynton No edit summary
- 03:2703:27, 16 July 2020 diff hist +1,798 N New 3D Building On Wynton Created page with " <nowiki> have re-vamped the script for the 2nd time, this time configured to use SGE on Wynton. the script is based in ~/zinc-3d-build-3 on jji@wynton I've had to re-install/..."
30 June 2020
- 18:2718:27, 30 June 2020 diff hist +12 ZINC-22:3D Building →Introduction
- 18:2518:25, 30 June 2020 diff hist +18 ZINC-22:3D Building →Usage
- 18:2418:24, 30 June 2020 diff hist +19 ZINC-22:3D Building →Example Usage
- 18:2418:24, 30 June 2020 diff hist +8 ZINC-22:3D Building →Usage
- 18:2318:23, 30 June 2020 diff hist +119 ZINC-22:3D Building →Usage
- 18:2218:22, 30 June 2020 diff hist −7 ZINC-22:3D Building →Usage
- 18:2118:21, 30 June 2020 diff hist +1,358 N ZINC-22:3D Building Created page with "= Introduction = You can request access to the zinc 3d build repository here: https://github.com/btingle/zinc-3d-build The contents of this github can be found on /nfs/home..."
22 June 2020
- 22:5922:59, 22 June 2020 diff hist +4 How To Load New ZINC Databases →Email to Abhinav and Khanh, 6/22
- 22:5922:59, 22 June 2020 diff hist +42 How To Load New ZINC Databases →Email to Abhinav and Khanh, 6/22
- 22:5722:57, 22 June 2020 diff hist +2,329 How To Load New ZINC Databases →Email to Khanh, 6/15
15 June 2020
- 18:4618:46, 15 June 2020 diff hist +8 How To Load New ZINC Databases →Email to Khanh, 6/15
- 18:4518:45, 15 June 2020 diff hist −24 How To Load New ZINC Databases →Email to Khanh, 6/15
- 18:4418:44, 15 June 2020 diff hist +216 How To Load New ZINC Databases →Email to Khanh, 6/15
- 18:0918:09, 15 June 2020 diff hist +1,484 How To Load New ZINC Databases →Logging
11 June 2020
- 22:0222:02, 11 June 2020 diff hist +9 How To Load New ZINC Databases →ZINC_PORT
- 21:5521:55, 11 June 2020 diff hist +32 How To Load New ZINC Databases →Start
- 20:4120:41, 11 June 2020 diff hist +53 How To Load New ZINC Databases →Running the Script
- 20:4020:40, 11 June 2020 diff hist +2 How To Load New ZINC Databases →Running the Script
- 20:3820:38, 11 June 2020 diff hist +2,737 N How To Load New ZINC Databases Created page with "== Start == * log in to machine * check that /local2/load directory exists and is owned by xyz * do "netstat -plunt" and check ports 5434-54XX to see which tin databases are o..."
31 May 2020
- 00:0800:08, 31 May 2020 diff hist −1 Why Loading ZINC Is So Slow →a. sorting & queries current
- 00:0500:05, 31 May 2020 diff hist +22 Why Loading ZINC Is So Slow →other
- 00:0000:00, 31 May 2020 diff hist +506 Why Loading ZINC Is So Slow →c. improvement
30 May 2020
- 18:0918:09, 30 May 2020 diff hist −4 Why Loading ZINC Is So Slow →c. improvement
- 18:0818:08, 30 May 2020 diff hist +22 Why Loading ZINC Is So Slow →c. improvement
- 18:0718:07, 30 May 2020 diff hist +36 Why Loading ZINC Is So Slow →c. improvement
- 18:0618:06, 30 May 2020 diff hist +243 Why Loading ZINC Is So Slow →b. indexes
- 18:0118:01, 30 May 2020 diff hist +12 Why Loading ZINC Is So Slow No edit summary
- 18:0118:01, 30 May 2020 diff hist +10 Why Loading ZINC Is So Slow No edit summary
- 18:0018:00, 30 May 2020 diff hist +1,615 N Why Loading ZINC Is So Slow Created page with "/nfs/home/xyz/btingle/zinc_deploy/zincload-catalog.sh the problem is with the "resolution" and "loading" steps of the catalog script. these steps ensure the uniqueness of mol..."
29 May 2020
- 04:0704:07, 29 May 2020 diff hist +8 Loading And Creating ZINC Partitions Automatically →TODO current
28 May 2020
- 05:4605:46, 28 May 2020 diff hist +1 Loading And Creating ZINC Partitions Automatically →TODO
- 05:3305:33, 28 May 2020 diff hist +94 Loading And Creating ZINC Partitions Automatically →1. Running the script
- 04:2604:26, 28 May 2020 diff hist −10 Loading And Creating ZINC Partitions Automatically →Generating a Partition Configuration
- 03:1703:17, 28 May 2020 diff hist −1 Loading And Creating ZINC Partitions Automatically →2. Generating the partitions
- 03:1603:16, 28 May 2020 diff hist 0 N File:Partitions new.PNG No edit summary
- 03:1603:16, 28 May 2020 diff hist +3,049 N Loading And Creating ZINC Partitions Automatically Created page with "In this wiki page I will describe the journey of 1) generating a partition configuration for a set of fine-tranched molecules 2) deploying an individual partition database..."
22 April 2020
- 20:0320:03, 22 April 2020 diff hist +273 Zfs →Tue Apr 21 2020
- 19:5919:59, 22 April 2020 diff hist +619 Zfs →Tue Apr 21 2020
21 April 2020
- 22:1422:14, 21 April 2020 diff hist +23 Zfs →Mon Apr 20 2020
- 22:1222:12, 21 April 2020 diff hist +315 Zfs →Mon Apr 20 2020
17 April 2020
- 23:2323:23, 17 April 2020 diff hist +84 Performing a Query on 22B Molecules →Logging in to the Round Table Manager current
- 23:2223:22, 17 April 2020 diff hist −112 Performing a Query on 22B Molecules →Logging in to the Round Table Manager
- 23:2123:21, 17 April 2020 diff hist −997 Performing a Query on 22B Molecules No edit summary
- 23:1823:18, 17 April 2020 diff hist 0 N File:Manager-2-upload.PNG No edit summary current
- 23:1823:18, 17 April 2020 diff hist 0 N File:Manager-2-query.PNG No edit summary current
- 23:1823:18, 17 April 2020 diff hist 0 N File:Manager-2.PNG No edit summary current
- 02:0502:05, 17 April 2020 diff hist +21 Category:Arthor No edit summary current
- 02:0402:04, 17 April 2020 diff hist +1,718 N Category:Arthor Created page with " Arthor High-Performance Chemical Database Searching NextMove Software's Arthor technology (named after Merlin's apprentice) pushes the performance limits of chemical databa..."
- 02:0302:03, 17 April 2020 diff hist +20 Querying All Arthor Databases With Python No edit summary current
- 02:0002:00, 17 April 2020 diff hist +1,260 N Querying All Arthor Databases With Python Created page with "Excerpt from email: Alternatively, I have a python script that will perform a SMARTS query on all compatible arthor databases. This script is located on the lab NFS at: /mnt/..."
16 April 2020
- 20:5720:57, 16 April 2020 diff hist 0 Performing a Query on 22B Molecules →Performing a query on multiple databases
- 20:5720:57, 16 April 2020 diff hist 0 Performing a Query on 22B Molecules →Performing a query on multiple databases
- 20:5620:56, 16 April 2020 diff hist 0 Performing a Query on 22B Molecules →Performing a query on multiple databases
- 20:5620:56, 16 April 2020 diff hist +27 Performing a Query on 22B Molecules →Performing a query on multiple databases
- 20:5520:55, 16 April 2020 diff hist 0 N File:Query example.PNG No edit summary current
15 April 2020
- 22:4022:40, 15 April 2020 diff hist +1 Performing a Query on 22B Molecules →Introduction
- 22:2222:22, 15 April 2020 diff hist +117 Performing a Query on 22B Molecules →Other Endpoints
- 22:1922:19, 15 April 2020 diff hist +157 Performing a Query on 22B Molecules →Other Endpoints
- 22:1822:18, 15 April 2020 diff hist +1 Performing a Query on 22B Molecules →Other Endpoints
- 22:1722:17, 15 April 2020 diff hist +31 Performing a Query on 22B Molecules →Logging in to the Round Table Manager
- 22:1622:16, 15 April 2020 diff hist 0 N File:Managerscreencap.PNG No edit summary current
- 22:1522:15, 15 April 2020 diff hist +82 m Performing a Query on 22B Molecules →Uploading a new Database
- 22:1322:13, 15 April 2020 diff hist +3,021 N Performing a Query on 22B Molecules Created page with "== Introduction == Say you are a scientist, and you need to find all the molecules you can that match a specific query. To start, you could go to the arthor round table server..."
28 March 2020
- 21:3721:37, 28 March 2020 diff hist +3 Setting Up An Automatic SSH Tunnel To Epsilon No edit summary
- 21:3121:31, 28 March 2020 diff hist +24 m Setting Up An Automatic SSH Tunnel To Epsilon Added category tag
- 21:2221:22, 28 March 2020 diff hist +371 m Setting Up An Automatic SSH Tunnel To Epsilon →Setting up your Bitvise profile for Epsilon
- 21:1621:16, 28 March 2020 diff hist +8 Setting Up An Automatic SSH Tunnel To Epsilon →Setting up your Bitvise profile for Epsilon
- 21:1521:15, 28 March 2020 diff hist +124 Setting Up An Automatic SSH Tunnel To Epsilon →Setting up your Bitvise profile for Epsilon
- 21:1321:13, 28 March 2020 diff hist +22 N File:Bitvisesocks.PNG bitvise socks settings current
- 21:1321:13, 28 March 2020 diff hist +22 N File:Bitviselogin.PNG bitvise login settings current
- 21:1221:12, 28 March 2020 diff hist +25 N File:Bitvisehost.PNG bitvise host key settings current
- 21:1221:12, 28 March 2020 diff hist +27 N File:Bitviseclient.PNG bitvise client key settings current
- 21:1121:11, 28 March 2020 diff hist 0 N File:Bitvisec2s.PNG No edit summary current
- 21:1121:11, 28 March 2020 diff hist +3,855 N Setting Up An Automatic SSH Tunnel To Epsilon Created page with "With the Coronavirus not showing any signs of letting up, we need to be prepared to work on projects remotely for some time. When working on projects remotely, Lab members mus..."
