User contributions for Btingle
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18 November 2020
- 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