User contributions for Btingle
Jump to navigation
Jump to search
8 June 2022
- 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