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• 20:29, 2 March 2023 Btingle talk contribs created page Repackaging DB2 DOCK38 (Created page with "The following is a script for repackaging 3D pipeline results. First, here is the script: <nowiki> #!/bin/bash # make_tarballs.bash # required parameter RESULT_DIRECTORY=$1 # optional parameters WORKING_DIRECTORY=${WORKING_DIRECTORY-/tmp/$(whoami)} PACKAGES_PER_PACKAGE=${PACKAGES_PER_PACKAGE-100} PACKAGE_TYPE=${PACKAGE_TYPE-db2.gz} PACKAGE_TYPE_SHORT=$(echo $PACKAGE_TYPE | cut -d'.' -f1) echo WORKING_DIRECTORY=$WORKING_DIRECTORY mkdir -p $WORKING_DIRECTORY && cd $WO...")
• 21:56, 22 February 2023 Jgutierrez6 talk contribs created page How to use Arthor Command Line (Created page with "== Introduction == Here is an introduction on how to use the Arthor commands in the command line for substructure searching. == Important Information == *Arthor Databases are backed up in '''/nfs/exj/arthor_db_backup/'''. *Arthor version will differ as time goes on but the command line should be fairly the same. == Simple use of Arthor Commands == # Export the Arthor bin path to use executables #: <source> export ARTHOR_DIR=/nfs/soft2/arthor_configs/arthor-3.4.7/arthor...")
• 19:38, 21 February 2023 Jgutierrez6 talk contribs created page How to use Smallworld Java Command Line (Created page with "== How to use Smallworld Java Command Line == # Use bash as your shell #* <source>bash //just type in bash and enter</source> # Export these variables #* <source> export SWDIR=/mnt/nfs/db3/public_smallworld_5th_gen export sw='java -jar /nfs/db3/smallworld-5.5/sw.jar' </source> # Run the similarity command and it will display what it can do #* <source> $sw sim </source> # The path of the databases you can search from is here #* /mnt/nfs/db3/public_smallworld_5th_gen/maps/...")
• 21:52, 16 February 2023 Frodo talk contribs created page How to create actives and decoys for dockopt (asdf)
• 21:47, 16 February 2023 Frodo talk contribs created page Docking configuration (asdf)
• 19:31, 8 February 2023 Frodo talk contribs created page Caveat Emptor (asdf)
• 23:03, 20 January 2023 Omailhot talk contribs created page File:Mor zoom example.gif
• 23:03, 20 January 2023 Omailhot talk contribs uploaded File:Mor zoom example.gif
• 22:19, 20 January 2023 Omailhot talk contribs created page File:Chembl mor3.png
• 22:19, 20 January 2023 Omailhot talk contribs uploaded File:Chembl mor3.png
• 22:19, 20 January 2023 Omailhot talk contribs created page File:Chembl mor2.png
• 22:19, 20 January 2023 Omailhot talk contribs uploaded File:Chembl mor2.png
• 22:19, 20 January 2023 Omailhot talk contribs created page File:Chembl mor1.png
• 22:19, 20 January 2023 Omailhot talk contribs uploaded File:Chembl mor1.png
• 21:53, 20 January 2023 Omailhot talk contribs created page File:Chemspace vis example.gif
• 21:53, 20 January 2023 Omailhot talk contribs uploaded File:Chemspace vis example.gif
• 00:40, 20 January 2023 Omailhot talk contribs created page File:Chemspace vis example1.png
• 00:40, 20 January 2023 Omailhot talk contribs uploaded File:Chemspace vis example1.png
• 00:38, 20 January 2023 Jgutierrez6 talk contribs created page File:Sunflower.jpeg (Test Upload)
• 00:38, 20 January 2023 Jgutierrez6 talk contribs uploaded File:Sunflower.jpeg (Test Upload)
• 00:38, 20 January 2023 Omailhot talk contribs created page Interactive ligands visualizer (Created page with "I (Olivier) put together this interactive visualizer to make sure that I don't miss out some chemotypes when coming up with actives at the start of a retrospective campaign. Starting from a downloaded ChEMBL CSV file for a list of ligands, images of each molecule are generated with RDKit and a text file with filtered Smiles is generated. You then need to compute the ECFP fingerprints on Gimel from that file (see below), and then a generated script will show an interactiv...")
• 17:12, 13 January 2023 Frodo talk contribs created page User talk:H-arima (Welcome!)
• 17:12, 13 January 2023 Frodo talk contribs created page User:H-arima (Creating user page for new user.)
• 17:12, 13 January 2023 User account H-arima talk contribs was created by Frodo talk contribs and password was sent by email (Welcome!)
• 20:40, 2 January 2023 Cbedart talk contribs created page CB Iridium (Created page with "== 0. Table of CB bespoke libraries == The prefix is "ca" as the reactions used are part of the project "Informatics platform for a pan-Canadian drug discovery chemical libra...")
• 23:59, 15 December 2022 Jgutierrez6 talk contribs created page File:Globus personal.png
• 23:59, 15 December 2022 Jgutierrez6 talk contribs uploaded File:Globus personal.png
• 23:58, 15 December 2022 Jgutierrez6 talk contribs deleted page File:Collection.png (not needed anymore)
• 23:57, 15 December 2022 Jgutierrez6 talk contribs created page File:Globus share.png
• 23:57, 15 December 2022 Jgutierrez6 talk contribs uploaded File:Globus share.png
• 00:35, 15 December 2022 Frodo talk contribs created page User talk:Muhammad shofi (Welcome!)
• 00:35, 15 December 2022 Frodo talk contribs created page User:Muhammad shofi (Creating user page for new user.)
• 00:35, 15 December 2022 User account Muhammad shofi talk contribs was created by Frodo talk contribs and password was sent by email (Welcome!)
• 00:35, 15 December 2022 Frodo talk contribs created page User talk:Fconsoli (Welcome!)
• 00:35, 15 December 2022 Frodo talk contribs created page User:Fconsoli (Creating user page for new user.)
• 00:35, 15 December 2022 User account Fconsoli talk contribs was created by Frodo talk contribs and password was sent by email (Welcome!)
• 16:20, 13 December 2022 Cbedart talk contribs created page CB DOCK 3.8 tutorial (Creation)
• 21:51, 1 December 2022 Jgutierrez6 talk contribs created page Smallworld and Arthor Databases (Created page with "== Introduction ==")
• 02:14, 1 December 2022 Btingle talk contribs created page SUBDOCK DOCK3.8 (Created page with "== how to use subdock == Subdock is a utility for running UCSF docking workloads across multiple platforms. There are four essential ingredients that go in to every docking...")
• 06:18, 4 November 2022 Khtang talk contribs created page Slurm Installation Guide (Created page with "This page will show you how to setup and configure a Slurm queueing system. Useful link: https://wiki.fysik.dtu.dk/Niflheim_system/Slurm_installation/ == Pre-installation ==...")
• 20:38, 19 October 2022 Btingle talk contribs created page File:Step1-docktut-again.png
• 20:38, 19 October 2022 Btingle talk contribs uploaded File:Step1-docktut-again.png
• 20:33, 19 October 2022 Btingle talk contribs created page File:Stepwhatever2.png
• 20:33, 19 October 2022 Btingle talk contribs uploaded File:Stepwhatever2.png
• 20:33, 19 October 2022 Btingle talk contribs created page File:Stepwhatever.png
• 20:33, 19 October 2022 Btingle talk contribs uploaded File:Stepwhatever.png
• 20:25, 19 October 2022 Btingle talk contribs created page File:Step6.png
• 20:25, 19 October 2022 Btingle talk contribs uploaded File:Step6.png
• 20:21, 19 October 2022 Btingle talk contribs created page File:Awsdock-Step3-flowchart.png
• 20:21, 19 October 2022 Btingle talk contribs uploaded File:Awsdock-Step3-flowchart.png