User contributions for Ianscottknight

6 May 2024

• 06:5306:53, 6 May 2024 diff hist −3‎ Dockopt (pydock3 script) ‎ →‎Subcommand: run

5 May 2024

• 23:2023:20, 5 May 2024 diff hist −45‎ Dockopt (pydock3 script) ‎No edit summary
• 23:1823:18, 5 May 2024 diff hist −49‎ Dockopt (pydock3 script) ‎ →‎Subcommand: new
• 23:1123:11, 5 May 2024 diff hist +24‎ Dockopt (pydock3 script) ‎No edit summary

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

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