User contributions for Btingle
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17 March 2022
- 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