User contributions for Ianscottknight
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9 February 2024
- 20:1220:12, 9 February 2024 diff hist +56 Calculate ECFP4 using RDKit No edit summary current
- 20:1120:11, 9 February 2024 diff hist +2 Calculate ECFP4 using RDKit No edit summary
- 20:1120:11, 9 February 2024 diff hist +284 N Calculate ECFP4 using RDKit Created page with "1. git clone https://github.com/docking-org/ChemInfTools.git 2. Ensure that you have sourced a python3 environment E.g., source /nfs/soft/ian/python3.8.5.sh 3. python ChemInfTools/utils/teb_chemaxon_cheminf_tools/generate_chemaxon_fingerprints_py3.py <SMILES_FILE> <OUTFILE_PREFIX>"
1 February 2024
- 19:5419:54, 1 February 2024 diff hist 0 Dockopt (pydock3 script) No edit summary current
26 January 2024
- 22:5522:55, 26 January 2024 diff hist +2 DOCK 3.8:How to build a release No edit summary
- 08:4708:47, 26 January 2024 diff hist +229 DOCK 3.8:How to build a release No edit summary
- 08:0808:08, 26 January 2024 diff hist +137 DOCK 3.8:How to build a release No edit summary
- 07:4707:47, 26 January 2024 diff hist +356 DOCK 3.8:How to build a release No edit summary
28 December 2023
- 02:5902:59, 28 December 2023 diff hist +159 SUBDOCK DOCK3.8 →What's New? current
12 December 2023
- 07:4907:49, 12 December 2023 diff hist −3 Blastermaster (pydock3 script) No edit summary
2 September 2023
- 04:3504:35, 2 September 2023 diff hist −94 Dockopt (pydock3 script) No edit summary
29 August 2023
- 20:2520:25, 29 August 2023 diff hist +115 TLDR:decoygen No edit summary current
- 20:1620:16, 29 August 2023 diff hist +27 N TLDR:dude-z Ianscottknight moved page TLDR:dude-z to TLDR:decoygen: Naming the decoy generation pipeline `dude-z` doesn't really make sense given that DUDE-Z is a dataset. I am guessing that the original logic behind this was that the pipeline was used to help create DUDE-Z. Still, the data types `pipeline` and `dataset` are distinct, therefore justifying this name change. current Tag: New redirect
- 20:1620:16, 29 August 2023 diff hist 0 m TLDR:decoygen Ianscottknight moved page TLDR:dude-z to TLDR:decoygen: Naming the decoy generation pipeline `dude-z` doesn't really make sense given that DUDE-Z is a dataset. I am guessing that the original logic behind this was that the pipeline was used to help create DUDE-Z. Still, the data types `pipeline` and `dataset` are distinct, therefore justifying this name change.
24 August 2023
- 01:5101:51, 24 August 2023 diff hist +11 DOCK3.8:Pydock3 No edit summary current
- 01:4601:46, 24 August 2023 diff hist +22 DOCK3.8:Pydock3 No edit summary
- 01:4401:44, 24 August 2023 diff hist +12 N File:Pydock3 logo.png No edit summary current
27 July 2023
- 22:3122:31, 27 July 2023 diff hist +2 Dockopt (pydock3 script) No edit summary
9 June 2023
- 18:5218:52, 9 June 2023 diff hist −3 Blastermaster (pydock3 script) No edit summary
5 June 2023
- 19:1519:15, 5 June 2023 diff hist −107 Dockopt (pydock3 script) No edit summary
- 03:4303:43, 5 June 2023 diff hist +56 Dockopt (pydock3 script) No edit summary
- 01:4901:49, 5 June 2023 diff hist +9 Dockopt (pydock3 script) No edit summary
- 01:4501:45, 5 June 2023 diff hist +29 Dockopt (pydock3 script) No edit summary
- 01:4401:44, 5 June 2023 diff hist +18 Dockopt (pydock3 script) No edit summary
- 01:4201:42, 5 June 2023 diff hist 0 Dockopt (pydock3 script) No edit summary
- 01:3901:39, 5 June 2023 diff hist +805 Dockopt (pydock3 script) No edit summary
- 01:2701:27, 5 June 2023 diff hist +1,418 Dockopt (pydock3 script) No edit summary
6 December 2022
- 04:3004:30, 6 December 2022 diff hist +328 Dockopt (pydock3 script) No edit summary
22 November 2022
- 03:0503:05, 22 November 2022 diff hist +172 Dockopt (pydock3 script) →Environmental variables
- 03:0103:01, 22 November 2022 diff hist +239 Dockopt (pydock3 script) →Environmental variables
9 November 2022
- 06:5406:54, 9 November 2022 diff hist +11 DOCK3.8:Pydock3 No edit summary
28 October 2022
- 07:1707:17, 28 October 2022 diff hist +16 Dockopt (pydock3 script) No edit summary
19 October 2022
- 23:4523:45, 19 October 2022 diff hist −11 Dockopt (pydock3 script) No edit summary
11 October 2022
- 23:4023:40, 11 October 2022 diff hist +410 Blastermaster (pydock3 script) No edit summary
- 23:4023:40, 11 October 2022 diff hist +410 Dockopt (pydock3 script) No edit summary
7 October 2022
- 16:5516:55, 7 October 2022 diff hist +6 How to compile DOCK →gfortran instructions
- 16:5516:55, 7 October 2022 diff hist 0 How to compile DOCK →pgf instructions
- 16:5516:55, 7 October 2022 diff hist +2 How to compile DOCK →pgf instructions
- 16:5416:54, 7 October 2022 diff hist +4 How to compile DOCK →pgf instructions
- 16:5316:53, 7 October 2022 diff hist 0 How to compile DOCK →pgf instructions
- 16:5316:53, 7 October 2022 diff hist +197 How to compile DOCK →gfortran instructions
- 16:5316:53, 7 October 2022 diff hist +197 How to compile DOCK No edit summary
6 October 2022
- 00:1100:11, 6 October 2022 diff hist −16 How to compile DOCK →pgf instructions
- 00:1100:11, 6 October 2022 diff hist −16 How to compile DOCK →gfortran instructions
15 September 2022
- 19:5119:51, 15 September 2022 diff hist +10 Dockopt (pydock3 script) →SGE
- 19:5019:50, 15 September 2022 diff hist 0 Dockopt (pydock3 script) →run
- 19:4919:49, 15 September 2022 diff hist −161 Dockopt (pydock3 script) →run
- 19:4719:47, 15 September 2022 diff hist −45 Dockopt (pydock3 script) →run
- 18:4018:40, 15 September 2022 diff hist −48 Dockopt (pydock3 script) →Environmental variables
- 03:5603:56, 15 September 2022 diff hist −326 Dockopt (pydock3 script) No edit summary
3 September 2022
- 12:4212:42, 3 September 2022 diff hist −2 DOCK 3.8:How to install pydock3 No edit summary
- 12:1912:19, 3 September 2022 diff hist +4 DOCK 3.8:How to install pydock3 No edit summary
- 12:1912:19, 3 September 2022 diff hist +42 DOCK 3.8:How to install pydock3 No edit summary
- 11:3211:32, 3 September 2022 diff hist −46 DOCK 3.8:How to install pydock3 No edit summary
2 September 2022
- 21:0421:04, 2 September 2022 diff hist +2 DOCK3.8:Pydock3 →Note for UCSF Shoichet Lab members
- 08:1708:17, 2 September 2022 diff hist +8 DOCK3.8:Pydock3 No edit summary
- 08:1608:16, 2 September 2022 diff hist +22 Blastermaster2.0 No edit summary current
- 08:1408:14, 2 September 2022 diff hist +18 Dockopt (pydock3 script) →Environmental variables
- 08:1208:12, 2 September 2022 diff hist +5,796 N Dockopt (pydock3 script) Created page with "''dockopt'' allows the generation of many different docking configurations which are then evaluated & analyzed in parallel using a specified job scheduler (e.g. Slurm). The n..."
- 08:1208:12, 2 September 2022 diff hist −5,773 DOCK3.8:Pydock3 No edit summary
- 08:1108:11, 2 September 2022 diff hist −2,150 DOCK3.8:Pydock3 No edit summary
- 08:1008:10, 2 September 2022 diff hist +1,918 N Blastermaster (pydock3 script) Created page with "''blastermaster'' allows the generation of a specific docking configuration for a given receptor and ligand. == ''init'' == First you need to create the file structure for y..."
- 07:3107:31, 2 September 2022 diff hist +3 DOCK 3.8:How to install pydock3 No edit summary
- 07:3107:31, 2 September 2022 diff hist +306 DOCK 3.8:How to install pydock3 No edit summary
- 06:5006:50, 2 September 2022 diff hist −1 DOCK3.8:Pydock3 No edit summary
- 06:4206:42, 2 September 2022 diff hist +26 DOCK3.8:Pydock3 No edit summary
- 06:4006:40, 2 September 2022 diff hist −9,101 Ucsfdock Replaced content with "Deprecated. See pydock3." current Tag: Replaced
- 06:3906:39, 2 September 2022 diff hist +9,144 N DOCK3.8:Pydock3 Created page with "''pydock3'' is a Python package wrapping the DOCK Fortran program that provides tools to help standardize and automate the computational methods employed in molecular..."
- 06:3906:39, 2 September 2022 diff hist +184 N DOCK 3.8:How to install pydock3 Created page with "pydock3 is a Python package wrapping the DOCK Fortran program that provides tools to help standardize and automate the computational methods employed in molecular..."
- 06:3306:33, 2 September 2022 diff hist 0 DOCK 3.8 No edit summary
- 06:2606:26, 2 September 2022 diff hist +33 Ucsfdock No edit summary
- 06:1906:19, 2 September 2022 diff hist +23 Ucsfdock No edit summary
- 06:1706:17, 2 September 2022 diff hist −26 Ucsfdock No edit summary
- 06:1506:15, 2 September 2022 diff hist −130 Ucsfdock No edit summary
12 August 2022
- 21:1221:12, 12 August 2022 diff hist +27 Ucsfdock No edit summary
10 August 2022
- 23:4623:46, 10 August 2022 diff hist +30 Blastermaster2.0 No edit summary
- 23:4523:45, 10 August 2022 diff hist −3,072 Blastermaster2.0 deletes deprecated page Tag: Blanking
3 August 2022
- 23:5023:50, 3 August 2022 diff hist −13 Ucsfdock No edit summary
2 August 2022
- 20:0620:06, 2 August 2022 diff hist 0 Ucsfdock No edit summary
29 July 2022
- 07:4407:44, 29 July 2022 diff hist +12 Ucsfdock →Gimel
- 07:4307:43, 29 July 2022 diff hist +4 Ucsfdock →Note for UCSF Shoichet Lab members
- 07:4207:42, 29 July 2022 diff hist +8 Ucsfdock No edit summary
- 07:4207:42, 29 July 2022 diff hist +4 Ucsfdock →dockmaster run
- 07:4207:42, 29 July 2022 diff hist +37 Ucsfdock No edit summary
- 07:4007:40, 29 July 2022 diff hist +5 Ucsfdock →blastermaster
- 07:4007:40, 29 July 2022 diff hist +2 Ucsfdock →dockmaster configure
- 07:3807:38, 29 July 2022 diff hist +4 Ucsfdock →dockmaster configure
- 07:3707:37, 29 July 2022 diff hist +4 Ucsfdock →dockmaster
- 07:3707:37, 29 July 2022 diff hist +4 Ucsfdock →blastermaster run
- 07:3707:37, 29 July 2022 diff hist +4 Ucsfdock →blastermaster configure
- 07:3607:36, 29 July 2022 diff hist +4 Ucsfdock →blastermaster
- 07:3507:35, 29 July 2022 diff hist 0 Ucsfdock →environmental variables
- 07:3507:35, 29 July 2022 diff hist −4 Ucsfdock →Gimel
- 07:3507:35, 29 July 2022 diff hist −4 Ucsfdock →Wynton
- 07:3507:35, 29 July 2022 diff hist +4 Ucsfdock →Gimel
- 07:2907:29, 29 July 2022 diff hist +36 Ucsfdock No edit summary
- 07:2707:27, 29 July 2022 diff hist +33 Ucsfdock No edit summary
- 07:2507:25, 29 July 2022 diff hist +33 Ucsfdock No edit summary
- 07:2407:24, 29 July 2022 diff hist +8 Ucsfdock No edit summary
28 July 2022
- 16:4616:46, 28 July 2022 diff hist +300 Ucsfdock →Instructions