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Combined display of all available logs of DISI. You can narrow down the view by selecting a log type, the username (case-sensitive), or the affected page (also case-sensitive).
- 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 uploaded File:Mor zoom example.gif
- 23:03, 20 January 2023 Omailhot talk contribs created page File:Mor zoom example.gif
- 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 mor3.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 mor2.png
- 22:19, 20 January 2023 Omailhot talk contribs uploaded File:Chembl mor1.png
- 22:19, 20 January 2023 Omailhot talk contribs created page 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 uploaded File:Chemspace vis example1.png
- 00:40, 20 January 2023 Omailhot talk contribs created page File:Chemspace vis example1.png
- 00:38, 20 January 2023 Jgutierrez6 talk contribs uploaded File:Sunflower.jpeg (Test Upload)
- 00:38, 20 January 2023 Jgutierrez6 talk contribs created page 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:H-arima (Creating user page for new user.)
- 17:12, 13 January 2023 Frodo talk contribs created page User talk:H-arima (Welcome!)
- 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 uploaded File:Globus personal.png
- 23:59, 15 December 2022 Jgutierrez6 talk contribs created page 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 uploaded File:Globus share.png
- 23:57, 15 December 2022 Jgutierrez6 talk contribs created page File:Globus share.png
- 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:Muhammad shofi (Creating user page for new user.)
- 00:35, 15 December 2022 Frodo talk contribs created page User talk:Muhammad shofi (Welcome!)
- 00:35, 15 December 2022 User account Fconsoli 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:Fconsoli (Creating user page for new user.)
- 00:35, 15 December 2022 Frodo talk contribs created page User talk:Fconsoli (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 uploaded File:Stepwhatever2.png
- 20:33, 19 October 2022 Btingle talk contribs created page 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
- 20:15, 19 October 2022 Btingle talk contribs created page File:Step3.png
- 20:15, 19 October 2022 Btingle talk contribs uploaded File:Step3.png
- 20:12, 19 October 2022 Btingle talk contribs created page File:Awsdock-imagetut-step1.png
- 20:12, 19 October 2022 Btingle talk contribs uploaded File:Awsdock-imagetut-step1.png
- 17:50, 28 September 2022 Frodo talk contribs created page ZINC22:Numbering (asdf)
- 23:23, 14 September 2022 Frodo talk contribs created page Programming DOCK 3.8 (asdf)
- 21:29, 14 September 2022 Frodo talk contribs created page AWS:Cleanup (asdf)
- 21:20, 14 September 2022 Frodo talk contribs created page Category:Tutorial (asd)
- 20:41, 14 September 2022 Frodo talk contribs moved page Docking Analysis On AWS to AWS:Merge and download results (clarity)
- 20:39, 14 September 2022 Frodo talk contribs moved page Docking Submission On AWS to AWS:Submit docking job (clarity)
- 20:38, 14 September 2022 Frodo talk contribs moved page AWS DOCK Environment Setup to AWS:Set up account (clarify)
- 20:36, 14 September 2022 Frodo talk contribs created page AWS:Upload files for docking (asdf)
- 22:25, 13 September 2022 Frodo talk contribs created page AWS:Track costs (asdf)
- 19:53, 12 September 2022 Frodo talk contribs created page DOCK 3.8:How to build a release (asdf)
- 19:46, 12 September 2022 Frodo talk contribs moved page How to install pydock3 to DOCK 3.8:How to install pydock3 (package convention)
- 19:45, 12 September 2022 Frodo talk contribs moved page Pydock3 to DOCK3.8:Pydock3 (package naming convention)
- 17:30, 6 September 2022 Frodo talk contribs created page User:Cbedart (Creating user page for new user.)
- 17:30, 6 September 2022 Frodo talk contribs created page User talk:Cbedart (Welcome!)
- 17:30, 6 September 2022 User account Cbedart talk contribs was created by Frodo talk contribs and password was sent by email (Welcome!)
- 17:05, 2 September 2022 Frodo talk contribs deleted page DOCK on AWS (content was: "DOCK on AWS = First time set up = * 1. create an account https://docs.aws.amazon.com/batch/latest/userguide/spot_fleet_IAM_role.html#spot-fleet-roles-cli define these roles AmazonEC2SpotFleetRole, AWSServiceRoleForEC2Spot and AWSServiceRoleForEC2SpotFleet. * 2. create awsuser (optional!) * 3. create an S3 bucket "results2021" within create dockfiles, database.txt output1 * 4....", and the only contributor was "Frodo" (talk))
- 08:12, 2 September 2022 Ianscottknight talk contribs created page 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...")
- 08:10, 2 September 2022 Ianscottknight talk contribs created page 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...")
- 06:39, 2 September 2022 Ianscottknight talk contribs created page 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...")
- 06:39, 2 September 2022 Ianscottknight talk contribs created page 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...")
- 22:48, 1 September 2022 Jgutierrez6 talk contribs created page How to Set Up Webalizer (Created page with "== Introduction == Webalizer creates and keeps track of user traffic on a website. == Instruction ==")
- 22:39, 1 September 2022 User account Omailhot talk contribs was created by Khtang talk contribs and password was sent by email
- 22:39, 1 September 2022 Khtang talk contribs created page User:Omailhot (Creating user page for new user.)
- 22:39, 1 September 2022 Khtang talk contribs created page User talk:Omailhot (Welcome!)
- 19:39, 1 September 2022 Jgutierrez6 talk contribs created page How to Relay Emails to Gmail (Created page with "== Introduction == This tutorial applies to RHEL 8 based operating systems (CentOS, Rocky Linux) Two machines that send emails are: *vav.combpio.ucsf.edu *bksmailman.compbio....")
- 19:01, 1 September 2022 Frodo talk contribs created page DOCK38:Job configuration (asdf)
- 18:09, 30 August 2022 Frodo talk contribs created page Copy protect in google docs (asdf)
- 19:25, 29 August 2022 Frodo talk contribs created page CC:Arthor (asdf)
- 19:24, 29 August 2022 Frodo talk contribs created page CC:Smallworld (asdf)
- 19:09, 29 August 2022 Frodo talk contribs deleted page Catagory:CC (Author request: content was: "Chemistry Commons articles.", and the only contributor was "Frodo" (talk))
- 19:03, 29 August 2022 Frodo talk contribs created page Catagory:CC (asdf)
- 19:03, 29 August 2022 Frodo talk contribs created page CC:Library preparation (asdf)
- 05:13, 29 August 2022 Mtsukanov talk contribs created page Bioisostere Tool (Created page with "BAT or Bioisostere Analoging Tool is a tool designed by the Irwin Lab for the purpose of analoging molecules. The tool creates analogs through interchanging the substructures...")
- 23:31, 27 August 2022 Mtsukanov talk contribs created page ABBB (Created page with "ABBB or Analog By Building Block is a tool designed by the Irwin Lab for the purpose of analogizing molecules. The molecules that are given to the tool are first retrosynthesi...")
- 16:19, 19 August 2022 Frodo talk contribs created page User:Wyujin (Creating user page for new user.)
- 16:19, 19 August 2022 Frodo talk contribs created page User talk:Wyujin (Welcome!)
- 16:19, 19 August 2022 User account Wyujin talk contribs was created by Frodo talk contribs and password was sent by email (Welcome!)
- 16:17, 19 August 2022 User account Sooikchae talk contribs was created by Frodo talk contribs and password was sent by email (Welcome!)
- 16:17, 19 August 2022 Frodo talk contribs created page User:Sooikchae (Creating user page for new user.)
- 16:17, 19 August 2022 Frodo talk contribs created page User talk:Sooikchae (Welcome!)
- 16:17, 19 August 2022 User account Jjgutierrez6 talk contribs was created by Frodo talk contribs and password was sent by email (welcome)
- 16:17, 19 August 2022 Frodo talk contribs created page User:Jjgutierrez6 (Creating user page for new user.)
- 16:17, 19 August 2022 Frodo talk contribs created page User talk:Jjgutierrez6 (Welcome!)
- 00:16, 18 August 2022 Frodo talk contribs created page TLDR:Library Enumeration (asdf)
- 00:15, 18 August 2022 Frodo talk contribs created page AB3 (asdf)
- 20:22, 10 August 2022 User account Test-Test talk contribs was created by Jgutierrez6 talk contribs and password was sent by email (to test)
- 20:22, 10 August 2022 Jgutierrez6 talk contribs created page User:Test-Test (Creating user page for new user.)
- 20:22, 10 August 2022 Jgutierrez6 talk contribs created page User talk:Test-Test (Welcome!)
- 22:44, 9 August 2022 User account Test talk contribs was created by Jgutierrez6 talk contribs and password was sent by email
- 22:44, 9 August 2022 Jgutierrez6 talk contribs created page User:Test (Creating user page for new user.)
- 22:44, 9 August 2022 Jgutierrez6 talk contribs created page User talk:Test (Welcome!)
- 18:58, 9 August 2022 Frodo talk contribs created page AWS:Upload docking files to aws (asd)
- 18:50, 9 August 2022 Frodo talk contribs created page ZINC-22:Select chemical space for docking (asdf)
- 16:40, 9 August 2022 Frodo talk contribs created page Category:Cloud (Created page with "This is where we organize main organizing articles about using DOCK in the Cloud.")
- 16:40, 9 August 2022 Frodo talk contribs created page Category:OCI (asdf)
- 16:37, 9 August 2022 Frodo talk contribs created page Preparing dockfiles using TLDR (asdf)
- 05:29, 9 August 2022 Khtang talk contribs moved page TLDR:Swbatch to TLDR:swbatch without leaving a redirect
- 05:29, 9 August 2022 Khtang talk contribs moved page TLDR:Strain to TLDR:strain without leaving a redirect
- 05:29, 9 August 2022 Khtang talk contribs moved page TLDR:Newbuild3d to TLDR:newbuild3d without leaving a redirect
- 05:29, 9 August 2022 Khtang talk contribs moved page TLDR:Extrema to TLDR:extrema without leaving a redirect
- 05:28, 9 August 2022 Khtang talk contribs moved page TLDR:DUDE-Z to TLDR:dude-z without leaving a redirect
- 05:28, 9 August 2022 Khtang talk contribs moved page TLDR:Bootstrap2 to TLDR:bootstrap2
- 05:28, 9 August 2022 Khtang talk contribs moved page TLDR:Bootstrap1 to TLDR:bootstrap1 without leaving a redirect
- 05:27, 9 August 2022 Khtang talk contribs moved page TLDR:Bioisostere to TLDR:bioisostere without leaving a redirect
- 05:26, 9 August 2022 Khtang talk contribs moved page TLDR:Arthorbatch to TLDR:arthorbatch without leaving a redirect
- 06:15, 8 August 2022 Khtang talk contribs created page TLDR:Swbatch (Created page with "== Purpose == Running multiple queries on SmallWorld. See https://sw.docking.org/search.html == Inputs == * molecules.ism == Outputs == TBD == Notes == TBD")
- 06:12, 8 August 2022 Khtang talk contribs created page TLDR:Newbuild3d (Created page with "== Purpose == Prepare a 3D library for docking with '''DOCK3.8''' pipeline in several formats used by popular docking programs: sdf, db2, mol2, pdbqt, solv == Inputs == * mol...")
- 05:37, 8 August 2022 Khtang talk contribs created page TLDR:Extrema (Created page with "== Purpose == Generate an equivalent number of charged (-2, -1, 0, +1, +2) molecules in the molecular weight and cLogP property space of your input SMILES molecules. These cha...")
- 05:32, 8 August 2022 Khtang talk contribs created page TLDR:Bootstrap2 (Created page with "== Purpose == Get 95% confidence interval from bootstrapping. == Inputs == * decoys.name * ligands.name * ranked_list_1 * ranked_list_2 == Outputs == TBD == Notes == TBD")
- 05:30, 8 August 2022 Khtang talk contribs created page TLDR:Bootstrap1 (Created page with "== Purpose == Compare performance of 2 docking methods with p value == Inputs == * decoys.name * ligands.name * ranked_list_1 * ranked_list_2 == Outputs == TBD == Notes == TBD")
- 05:20, 8 August 2022 Khtang talk contribs created page TLDR:Strain (Created page with "== Purpose == This strain filter software is a fast and reliable approach to calculate the strain energy of millions of small molecules. == Inputs == * mol2 file contains mole...")
- 04:55, 8 August 2022 Khtang talk contribs created page TLDR:DUDE-Z (Created page with "== Purpose == Assemble decoys for docking using the DUDEZ approach. See https://dudez.docking.org for sample data == Inputs == * Ligands provided in smiles format (actives.sm...")
- 04:45, 8 August 2022 Khtang talk contribs created page TLDR:Bioisostere (Created page with "== Purpose == To find analogs of your active compounds that you can use to explore SAR by catalogs around your hits. == Inputs == * a starting molecule in txt file (one at a...")
- 19:56, 7 August 2022 User account HusseinAli talk contribs was created by Frodo talk contribs and password was sent by email (Welcome!)
- 19:56, 7 August 2022 Frodo talk contribs created page User:HusseinAli (Creating user page for new user.)
- 19:56, 7 August 2022 Frodo talk contribs created page User talk:HusseinAli (Welcome!)
- 19:56, 7 August 2022 Frodo talk contribs created page User:Cangfeng (Creating user page for new user.)
- 19:56, 7 August 2022 Frodo talk contribs created page User talk:Cangfeng (Welcome!)
- 19:56, 7 August 2022 User account Cangfeng talk contribs was created by Frodo talk contribs and password was sent by email (welcome!)
- 19:56, 7 August 2022 Frodo talk contribs created page User:E.zeqiraj (Creating user page for new user.)
- 19:56, 7 August 2022 Frodo talk contribs created page User talk:E.zeqiraj (Welcome!)
- 19:56, 7 August 2022 User account E.zeqiraj talk contribs was created by Frodo talk contribs and password was sent by email (welcome!)
- 19:56, 7 August 2022 Frodo talk contribs created page User:S1giard (Creating user page for new user.)
- 19:56, 7 August 2022 Frodo talk contribs created page User talk:S1giard (Welcome!)
- 19:56, 7 August 2022 User account S1giard talk contribs was created by Frodo talk contribs and password was sent by email (welcome!)
- 19:50, 7 August 2022 Frodo talk contribs created page ZINC22:Directory structure (asdf)
- 19:35, 7 August 2022 Frodo talk contribs moved page UCSF License to UCSF ZINC License (fix the name)
- 19:20, 7 August 2022 Frodo talk contribs created page UCSF License (asfd)
- 20:20, 5 August 2022 Jocastanon talk contribs created page Cartblanche22 Build Instructions (Created page with "== Local environment == * Clone repo Git clone https://gitlab.docking.org/chinzo/molecule-shopping-cart Cd molecule-shopping-cart * Create conda environment with python 3...")
- 17:53, 5 August 2022 User account Jocastanon talk contribs was created by Khtang talk contribs and password was sent by email
- 17:53, 5 August 2022 Khtang talk contribs created page User:Jocastanon (Creating user page for new user.)
- 17:53, 5 August 2022 Khtang talk contribs created page User talk:Jocastanon (Welcome!)
- 21:54, 4 August 2022 Khtang talk contribs created page Dimorphite-DL (Created page with "'''Dimorphite-DL is an open-source software for enumerating ionization states of molecules created by [https://durrantlab.pitt.edu/ Durrant Lab] at University of Pittsburgh.''...")
- 20:48, 3 August 2022 Btingle talk contribs created page Using AWS Setup For Cloud Computation (Created page with "= Introduction to the AWS Setup platform = The concept of "the cloud" as a platform for computation is somewhat mystified. Scientists talk about running their calculations "i...")
- 20:44, 3 August 2022 Iamkaant talk contribs created page Synthesia (Created page with "<blockquote>Synthesia is a command-line tool that uses an entire retrosynthetic route as a guide pathway to generate optimized structural analogues of a lead compound without...")
- 20:09, 28 July 2022 Frodo talk contribs created page Category:TLDR (asdf)
- 18:55, 28 July 2022 Frodo talk contribs created page TLDR:Arthorbatch (asdf)
- 07:52, 28 July 2022 Ianscottknight talk contribs created page Ucsfdock (Created page with "`ucsfdock` is a Python package wrapping the DOCK program that provides tools to help standardize and automate the computational methods surrounding molecular docking....")
- 06:06, 27 July 2022 Btingle talk contribs created page AWS DOCK Environment Setup Advanced Usage (Created page with "= Advanced Usage/Configuration Usage = If you followed the tutorial above, you may have noticed that the create-aws-batch-env.bash script was provided a file, awsdock.config,...")
- 16:57, 26 July 2022 Btingle talk contribs created page File:Spotlimits.png
- 16:57, 26 July 2022 Btingle talk contribs uploaded File:Spotlimits.png
- 22:52, 25 July 2022 Khtang talk contribs uploaded File:Target vs target.png
- 22:52, 25 July 2022 Khtang talk contribs created page File:Target vs target.png
- 22:51, 25 July 2022 Khtang talk contribs uploaded File:Compound vs target.png
- 22:51, 25 July 2022 Khtang talk contribs created page File:Compound vs target.png
- 22:51, 25 July 2022 Khtang talk contribs created page File:Compound vs library.png
- 22:51, 25 July 2022 Khtang talk contribs uploaded File:Compound vs library.png
- 22:14, 25 July 2022 Ianscottknight talk contribs created page Dockmaster (Created page with "Dockmaster enables the efficient search for the optimal DOCK parameters of a given target receptor as evaluated by the amount of enrichment witnessed in retrospective docking....")
- 22:04, 25 July 2022 Ianscottknight talk contribs created page INDOCK (Created page with "The INDOCK file is the main parameters file of the DOCK program. It is a text file where each line specifies a parameter or the path to another parameter file. = Ver...")
- 16:59, 25 July 2022 Btingle talk contribs created page DOCK memory and CPU benchmark (Created page with "Excerpt from email between Ben Tingle and Jiankun Lyu: <nowiki> JK- I have some more info on how threads/cpus work. It seems that utilizing threads does give more power, but...")
- 03:30, 22 June 2022 Btingle talk contribs created page Category:AWS DOCK (Created page with "Protocols for running DOCK software on AWS. Specifically DOCK 3.8 (and others in the DOCK3 family) Despite these protocols being tailored for the DOCK3 family of software, th...")
- 00:15, 22 June 2022 Btingle talk contribs created page File:S3pricing.png
- 00:15, 22 June 2022 Btingle talk contribs uploaded File:S3pricing.png
- 23:53, 21 June 2022 Btingle talk contribs created page Docking Submission On AWS (Created page with "=== Prerequisites === * You've followed the tutorial for setting up the environment: AWS DOCK Environment Setup * Following from the previous requirement, you have the a...")
- 23:07, 21 June 2022 Btingle talk contribs uploaded File:Aws docking env.png
- 23:07, 21 June 2022 Btingle talk contribs created page File:Aws docking env.png
- 00:19, 18 June 2022 Btingle talk contribs created page File:Terminateinstance.png
- 00:19, 18 June 2022 Btingle talk contribs uploaded File:Terminateinstance.png
- 00:16, 18 June 2022 Btingle talk contribs created page File:Instancelaunched3.png
- 00:16, 18 June 2022 Btingle talk contribs uploaded File:Instancelaunched3.png
- 00:16, 18 June 2022 Btingle talk contribs uploaded File:Instancelaunched2.png
- 00:16, 18 June 2022 Btingle talk contribs created page File:Instancelaunched2.png
- 00:16, 18 June 2022 Btingle talk contribs uploaded File:Instancelaunched1.png
- 00:16, 18 June 2022 Btingle talk contribs created page File:Instancelaunched1.png
- 00:15, 18 June 2022 Btingle talk contribs uploaded File:Configstorage.png
- 00:15, 18 June 2022 Btingle talk contribs created page File:Configstorage.png
- 00:15, 18 June 2022 Btingle talk contribs created page File:Keypair.png
- 00:15, 18 June 2022 Btingle talk contribs uploaded File:Keypair.png
- 00:13, 18 June 2022 Btingle talk contribs uploaded File:Instancetype.png
- 00:13, 18 June 2022 Btingle talk contribs created page File:Instancetype.png
- 00:13, 18 June 2022 Btingle talk contribs uploaded File:Launchinstances.png
- 00:13, 18 June 2022 Btingle talk contribs created page File:Launchinstances.png
- 23:42, 17 June 2022 Btingle talk contribs created page Docking Analysis On AWS (Created page with "=== Prerequisites === github personal access token & DOCK repository access rights (https://docs.github.com/en/authentication/keeping-your-account-and-data-secure/creating-a-...")
- 18:34, 17 June 2022 User account Siswandono talk contribs was created by Frodo talk contribs and password was sent by email (welcome)
- 18:34, 17 June 2022 Frodo talk contribs created page User:Siswandono (Creating user page for new user.)
- 18:34, 17 June 2022 Frodo talk contribs created page User talk:Siswandono (Welcome!)
- 18:14, 17 June 2022 Frodo talk contribs created page Curation of ZINC-22 3D (asdf)
- 23:16, 13 June 2022 Btingle talk contribs created page OCI Slurm Autoscaling (Created page with "* Create a compartment for your autoscaling resources <nowiki> SlurmAutoScaling</nowiki> * Create a dynamic group for autoscaling instances. Add the following as a matching...")
- 21:48, 8 June 2022 Btingle talk contribs created page Search zinc22.py (Created page with " <nowiki> usage: search_zinc22.py [-h] [--configuration-server-url CONFIGURATION_SERVER_URL] zinc_id_in results_out positional...")
- 21:14, 6 June 2022 Iamkaant talk contribs created page Conversion of .rxn files to reaction SMARTS (Created page with "DataWarrior folks have implemented enumeration protocol in their soft. It is published in 10.1021/acs.jcim.1c01041 They store reactions in .rxn format, which is documented in...")
- 17:21, 21 May 2022 Frodo talk contribs created page ABBBR (abc)
- 21:40, 19 May 2022 Btingle talk contribs created page 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...")
- 17:29, 19 May 2022 User account Mtsukanov talk contribs was created by Frodo talk contribs and password was sent by email (welcome!)
- 17:29, 19 May 2022 Frodo talk contribs created page User:Mtsukanov (Creating user page for new user.)
- 17:29, 19 May 2022 Frodo talk contribs created page User talk:Mtsukanov (Welcome!)
- 20:46, 11 May 2022 Jgutierrez6 talk contribs created page Self-Signed SSL Certificate / Certbot (Created page with "== Introduction == We self sign our SSL Certificates for our websites proxied at these machines: *files2 *vav *bksmailman == How to Self-Sign a Website ==")
- 18:14, 3 May 2022 User account We prasetyo talk contribs was created by Frodo talk contribs and password was sent by email (welcome)
- 18:14, 3 May 2022 Frodo talk contribs created page User:We prasetyo (Creating user page for new user.)
- 18:14, 3 May 2022 Frodo talk contribs created page User talk:We prasetyo (Welcome!)
- 18:14, 3 May 2022 User account Deepa talk contribs was created by Frodo talk contribs and password was sent by email (welcome)
- 18:14, 3 May 2022 Frodo talk contribs created page User:Deepa (Creating user page for new user.)
- 18:14, 3 May 2022 Frodo talk contribs created page User talk:Deepa (Welcome!)
- 18:14, 3 May 2022 User account Emdormi talk contribs was created by Frodo talk contribs and password was sent by email (welcome)
- 18:14, 3 May 2022 Frodo talk contribs created page User:Emdormi (Creating user page for new user.)
- 18:14, 3 May 2022 Frodo talk contribs created page User talk:Emdormi (Welcome!)
- 22:45, 12 April 2022 Khtang talk contribs created page Chemspace API (Created page with "This is a quick guide on how to use Chemspace API to get pricing information. Link to Chem-space's API https://api.chem-space.com/docs/ == Email info@chem-space.com to obtain...")
- 21:52, 8 April 2022 Khtang talk contribs moved page Tools18 to TLDR
- 19:18, 7 April 2022 Frodo talk contribs created page Methods section (asdf)
- 19:18, 6 April 2022 Khtang talk contribs created page Mem2 (Created page with "There are 3 postgres instances running on mem2. == Some useful commands == \l \\ list all databases \dt \\ list all relations (or tables) \du \\ list all users \dn \\ lis...")
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- 19:35, 28 March 2022 Iamkaant talk contribs uploaded File:CSSB00020671770.png (All synthons generated by SynthI from CSSB00020671770)
- 19:35, 28 March 2022 Iamkaant talk contribs created page File:CSSB00020671770.png (All synthons generated by SynthI from CSSB00020671770)
- 20:07, 17 March 2022 Jgutierrez6 talk contribs created page Log Rotate (Created page with "== Introduction == == Configuration == == Rsync Script ==")
- 06:23, 17 March 2022 Khtang talk contribs created page Install Schrodinger Suite in local computer (Created page with "=== Download Schrodinger Suite file === https://www.schrodinger.com/downloads/releases === Install === tar -xvf Advance....tar.gz cd Advance.... ./INSTALL === Connect t...")
- 23:52, 15 March 2022 Frodo talk contribs created page Major themes of this website (asdf)
- 22:22, 15 March 2022 Frodo talk contribs created page How to install DOCK 3.8 (asdf)
- 22:20, 15 March 2022 Frodo talk contribs moved page ZINC 3D Building to ZINC-22:3D Building (rationalize naming)
- 20:20, 15 March 2022 Frodo talk contribs created page Machine reponsibilities (asdf)
- 19:28, 15 March 2022 Ianscottknight talk contribs created page How to use Blastermaster 2.0 on UCSF computers (Created page with "== Quick start '''using gimel5''' == == 0. Copy the blaster config file to your directory == Copy your rec.pdb and xtal-lig.pdb files to your directory. Blastermaster 2.0 wi...")
- 17:35, 15 March 2022 Frodo talk contribs created page Category:Blastermaster2.0 (asdf)
- 03:36, 15 March 2022 Iamkaant talk contribs created page Andrii's notes on SynthI (Created page with "== Preparing analogs with SynthI == Working with https://cartblanche22.docking.org/searchZinc/ZINCoT000006Aq87, bash needed. Prepare .smi file with the list of SMILES (and n...")
- 18:39, 14 March 2022 Khtang talk contribs moved page Fine Tranching with RDKit using Heavy Atom Count and LogP to ZINC22:Fine Tranching with RDKit using Heavy Atom Count and LogP (Rename)
- 08:34, 13 March 2022 Iamkaant talk contribs uploaded File:Tanimoto-synthi-analogs.png
- 08:34, 13 March 2022 Iamkaant talk contribs created page File:Tanimoto-synthi-analogs.png
- 08:34, 13 March 2022 Iamkaant talk contribs created page File:Tanimoto-synthi-enum-r3-r5.png
- 08:34, 13 March 2022 Iamkaant talk contribs uploaded File:Tanimoto-synthi-enum-r3-r5.png
- 08:33, 13 March 2022 Iamkaant talk contribs created page File:Tanimoto.png
- 08:33, 13 March 2022 Iamkaant talk contribs uploaded File:Tanimoto.png
- 01:01, 11 March 2022 Khtang talk contribs created page SynthI (Created page with "SynthI is a open-source tool for synthons-based library design written by [http://infochim.u-strasbg.fr/ Laboratoire-de-Chemoinformatique] at University of Strasbourg == Setu...")
- 22:47, 9 March 2022 Frodo talk contribs created page How to download zinc-22 using rsync (asdf)
- 19:18, 9 March 2022 Frodo talk contribs created page Category:Commons (asdf)
- 18:57, 9 March 2022 Frodo talk contribs created page Chemistry commons (asdf)
- 15:27, 5 March 2022 Frodo talk contribs created page ZINC-22 news of Mar-22 (asdf)
- 21:17, 4 March 2022 Frodo talk contribs created page Blastermaster2.0 (asdf)
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- 17:18, 23 February 2022 Frodo talk contribs created page ZINC-22:Revision of Feb 23 (asdf)
- 00:21, 23 February 2022 Jgutierrez6 talk contribs created page Switch-6-1 and Switch-7-1 (Created page with "== Introduction == Switch-6-1 and Switch-7-1 are Netgear's XS716E, they are "16-Port 10-Gigabit Ethernet Smart Managed Plus Switches". == Location == Switch-6-1 is located in...")
- 06:44, 22 February 2022 Khtang talk contribs created page Upgrade sqlite3 (Created page with "This is a quick guide to upgrade sqlite3 on server and in python === Download sqlite3 source code === cd /tmp wget https://sqlite.org/2022/sqlite-autoconf-<version>.tar.gz...")
- 00:32, 16 February 2022 Frodo talk contribs created page User:Ianscottknight (Creating user page for new user.)
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- 18:49, 15 February 2022 Frodo talk contribs created page OCI:install client locally (asdf)
- 17:32, 1 February 2022 Frodo talk contribs created page ZINC-22 news of Feb-22 (asdf)
- 17:14, 1 February 2022 Frodo talk contribs created page Category:ZINC-22-news (asdf)
- 17:12, 1 February 2022 Frodo talk contribs created page ZINC-22:Revision of Feb 1 2022 (asdf)
- 22:49, 31 January 2022 Jgutierrez6 talk contribs deleted page How to start SmallWorld server (content was: "== Introduction == Public, private, and super private smallworld run on abacus. == Instructions == * To start an instance # Become root # cat /root/run_smallworld_scripts/sw_5.0.2 # copy and run screen command line for appropriate instance * To stop an instance # ssh into appropriate machine # become root # One Way #* screen -ls #* screen -r <instance_screen_name or instance_screen_number> #* ctrl + C # Second Way #* screen -ls, find instance name or number #* screen -X -S <i...")
- 22:05, 31 January 2022 Jgutierrez6 talk contribs deleted page Smallworlds On Abacus (content was: " == Introduction == Abacus hosts three smallworld servers (one is confidential). Each server contains different datasets. +-----------------+-------------------------+---------------+ |Type |Public |Private | +-----------------+-------------------------+---------------+ |Public |[http://sw.docking.org sw.docking.org]...", and the only contributor was "Jgutie11" (talk))
- 01:57, 26 January 2022 Frodo talk contribs created page ZINC-22:One time rearrangement Jan 25 2022 (asdf)
- 04:27, 20 January 2022 Btingle talk contribs created page AWS DOCK Environment Setup (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...")
- 19:29, 12 January 2022 Frodo talk contribs created page ZINC-22 news of Jan-22 (asdf)
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- 19:46, 4 January 2022 Frodo talk contribs created page ZINC-22 Clean Up in Jan 2022 (Provisional description of major changes in the ZINC-22 database.)
- 22:21, 14 December 2021 Khtang talk contribs uploaded File:Bowling 2021.jpeg
- 22:21, 14 December 2021 Khtang talk contribs created page File:Bowling 2021.jpeg
- 23:17, 2 December 2021 Btingle talk contribs created page Category:AWS (Created page with "Tutorials relating to using Amazon web services")
- 23:14, 2 December 2021 Btingle talk contribs created page Pushing Docker Image To AWS (Using the aws cli to upload a docker image to AWS ECR (elastic container registry))
- 22:29, 1 December 2021 Jgutierrez6 talk contribs created page How To Connect To Printers (Created page with "== Introduction == As of December 2021, we have two new printers: # blueberrycrisp #* Location: BH501 #* IP Address: 169.230.91.111 # friedchicken #* Location: BH508 #* IP...")
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- 22:01, 27 October 2021 Jgutierrez6 talk contribs created page How I Migrated Wiki from Centos 6 to Centos 7 (Created page with "== Introduction == The previous wiki existed in a CentOS 6 machine called "rho". Now, it currently exists in a CentOS 7 machine called "vav". According to the [https://www.me...")
- 02:27, 19 October 2021 Jgutierrez6 talk contribs created page How to Create Cluster 7 (Ubuntu 20.04) (Created page with "== Introduction == == Create a Network Address Translation(NAT) machine == == Install Foreman ==")
- 19:22, 8 September 2021 Khtang talk contribs created page Setup ZINC22 database on Server (Created page with "== Initial Postgres database == === Requirements === - Root privilege === Install Python === $ sh /nfs/home/chinzo/code/installation-utilities/install-python36.sh === Insta...")
- 01:27, 24 August 2021 Btingle talk contribs created page 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...")
- 22:21, 18 August 2021 Frodo talk contribs unblocked John Irwin talk contribs (John is a good guy)
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- 19:47, 10 August 2021 Btingle talk contribs created page 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...")
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- 19:02, 28 May 2021 Btingle talk contribs created page 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...")
- 22:57, 18 May 2021 Frodo talk contribs created page ZINC-22-Growth (asdf)
- 20:11, 14 May 2021 Jgutierrez6 talk contribs deleted page Abacus (Outdated)
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- 00:59, 14 May 2021 Jgutie11 talk contribs uploaded File:Dash 1.png (test 3)
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- 00:57, 14 May 2021 Jgutierrez6 talk contribs uploaded File:Screen Shot 2021-05-12 at 11.59.33 AM.png (testing)
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- 00:56, 14 May 2021 Jgutierrez6 talk contribs deleted page File:Screen Shot 2021-05-12 at 11.59.33 AM.png
- 00:56, 14 May 2021 Jgutierrez6 talk contribs uploaded File:Screen Shot 2021-05-12 at 11.59.33 AM.png (asdfasdf)
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- 23:55, 13 May 2021 Jgutierrez6 talk contribs changed group membership for Jgutierrez6 from bureaucrat to bureaucrat and administrator (because)
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- 19:22, 10 May 2021 Frodo talk contribs deleted page How to debug zinc22 lookup failures (content was: "This command allows you to debug which servers do not contain expected molecules. next step is to look at the servers and the loading logs for why these molecules fa..." (and the only contributor was "Frodo"))
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- 18:30, 8 October 2020 Frodo talk contribs moved page Globus to Notes from first attempt at globus without leaving a redirect (make it easier for users to find the right page)
- 18:04, 10 September 2020 Jgutie11 talk contribs moved page How to set up a Globus Connect Personal Endpoint to How to use Globus (Bad title)
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- 21:08, 20 August 2020 Jgutie11 talk contribs uploaded File:Globus1.png (Successful Log in screen)
- 01:20, 6 August 2020 Jgutie11 talk contribs moved page DISI:Smallworlds On Abacus to Smallworlds On Abacus
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- 21:41, 23 July 2020 Khtang talk contribs moved page Replacing failed disk on Cluster 0 to Replacing failed disk on Server (rename)
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- 20:27, 9 June 2020 Khtang talk contribs uploaded File:Globus error.png
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- 19:15, 15 May 2020 Rstein talk contribs moved page Blah to Generating Decoys (DUDE-Z)
- 19:14, 15 May 2020 Rstein talk contribs moved page Generating decoys (DUDE-Z) to Blah
- 23:18, 17 April 2020 Btingle talk contribs uploaded File:Manager-2-upload.PNG
- 23:18, 17 April 2020 Btingle talk contribs uploaded File:Manager-2-query.PNG
- 23:18, 17 April 2020 Btingle talk contribs uploaded File:Manager-2.PNG
- 20:55, 16 April 2020 Btingle talk contribs uploaded File:Query example.PNG
- 22:16, 15 April 2020 Btingle talk contribs uploaded File:Managerscreencap.PNG
- 21:21, 31 March 2020 Yingyang talk contribs uploaded File:Runtime getposes.png
- 21:13, 28 March 2020 Btingle talk contribs uploaded File:Bitvisesocks.PNG (bitvise socks settings)
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- 17:48, 11 September 2019 Khtang talk contribs moved page Installing New Machine in Cluster to Installing New Server in Cluster without leaving a redirect
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- 19:03, 30 August 2019 Khtang talk contribs uploaded File:Mounted.png
- 18:59, 30 August 2019 Khtang talk contribs uploaded File:Puppet status.png
- 19:04, 26 August 2019 Khtang talk contribs deleted page Ben's Summer Schedule (content was: "(delete)")
- 19:52, 16 July 2019 User account Baiguihuajl talk contribs was created by Frodo talk contribs
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- 19:00, 20 March 2019 Khtang talk contribs deleted page FastROCS Usage (content was: "===Running query on FastROCS server=== ====1. Set up virtual environment==== cd /nfs/home/khtang/ex9/openeye/FastROCS source ./source_venv ====2. Run search===..." (and the only contributor was "Khtang"))
- 21:33, 8 March 2019 User account Dudenko talk contribs was created by Frodo talk contribs
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- 21:25, 8 March 2019 User account Zizhong Li talk contribs was created by Frodo talk contribs
- 23:20, 25 February 2019 Yingyang talk contribs uploaded a new version of File:Variation AUC logAUC.png
- 23:16, 25 February 2019 Yingyang talk contribs uploaded a new version of File:Fig compare methods.png
- 23:14, 25 February 2019 Yingyang talk contribs uploaded File:Fig compare methods.png
- 23:03, 25 February 2019 Yingyang talk contribs uploaded File:Variation AUC logAUC.png
- 23:16, 22 February 2019 User account Mmedina talk contribs was created by Frodo talk contribs
- 18:37, 13 February 2019 User account Bioarray talk contribs was created by Frodo talk contribs
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- 00:55, 11 January 2019 Khtang talk contribs uploaded File:DOCK Blaster step1b.png
- 00:54, 11 January 2019 Khtang talk contribs uploaded File:DOCK Blaster step1a.png
- 22:11, 10 January 2019 Khtang talk contribs deleted page DOCK:Introduction (content was: "DOCK addresses the problem of "docking" molecules to each other. In general, "docking" is the identification of the low-energy binding modes of a small molecule, or ligand, within the active site of a macromolecule, or receptor, whose st...")
- 21:44, 10 January 2019 Khtang talk contribs deleted page DOCK 3.5 Changes (content was: "General operation changes to DOCK3.5 • Everything that happens after the generation of a rotation-matrix has been completely re-written. This includes applying the rotation-matrix, scoring the atoms, sorting to get the hit list, savi...")
- 19:54, 10 January 2019 Khtang talk contribs deleted page Dock program (content before blanking was: "#REDIRECT Category:DOCK")
- 23:47, 4 January 2019 Khtang talk contribs uploaded File:ZINC12.png
- 23:23, 4 January 2019 Khtang talk contribs deleted page ZINK (content was: "#REDIRECT Category:ZINC" (and the only contributor was "Frodo"))
- 23:13, 4 January 2019 Khtang talk contribs undeleted page Category:ZINC12 (2 revisions restored)
- 22:42, 4 January 2019 Khtang talk contribs deleted page Zinc12 (content was: "#REDIRECT ZINC12" (and the only contributor was "Khtang"))
- 22:42, 4 January 2019 Khtang talk contribs deleted page Category:ZINC12 (Obsolete category)
- 22:39, 4 January 2019 Khtang talk contribs moved page Zinc12 mechanics to ZINC12 mechanics
- 22:36, 4 January 2019 Khtang talk contribs moved page Zinc12 to ZINC12
- 22:34, 4 January 2019 Khtang talk contribs undeleted page Zinc12 (2 revisions restored)
- 22:33, 4 January 2019 Khtang talk contribs deleted page Zinc12 (obsolete page)
- 22:46, 3 January 2019 Khtang talk contribs uploaded File:SEA.jpg
- 20:29, 3 January 2019 Khtang talk contribs deleted page File:Dud.jpg (Deleted old revision 20190103202827!Dud.jpg)
- 20:28, 3 January 2019 Khtang talk contribs uploaded a new version of File:Dud.jpg
- 20:08, 3 January 2019 Khtang talk contribs moved page Template:Docking InfoBox to Template:Software Infobox without leaving a redirect
- 19:15, 3 January 2019 Khtang talk contribs deleted page Template:Docking Infobox (content was: "{{#ifeq:{{{child|}}}|yes||<table class="infobox {{{bodyclass|}}}" cellspacing="3" style="{{#ifeq:{{{subbox|}}}|yes |padding:0; border:none; border-spacing:3px; mar..." (and the only contributor was "Khtang"))
- 23:46, 2 January 2019 Khtang talk contribs imported Template:Infobox by file upload (1 revision: infobox)
- 23:05, 28 December 2018 Khtang talk contribs imported Template:Infobox by file upload (1 revision)
- 23:05, 28 December 2018 Khtang talk contribs imported Template:Infobox by file upload (1 revision)
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- 20:41, 27 December 2018 Khtang talk contribs imported Template:Infobox by file upload (1 revision: infobox)
- 20:40, 27 December 2018 Khtang talk contribs imported Template:Infobox/doc by file upload (1 revision: infobox)
- 20:40, 27 December 2018 Khtang talk contribs imported Template:Lua by file upload (1 revision: infobox)
- 20:40, 27 December 2018 Khtang talk contribs imported Template:Nobold by file upload (1 revision: infobox)
- 20:40, 27 December 2018 Khtang talk contribs imported Template:Clear by file upload (1 revision: infobox)
- 20:40, 27 December 2018 Khtang talk contribs imported Template:Distinguish by file upload (1 revision: infobox)
- 20:40, 27 December 2018 Khtang talk contribs imported Template:Documentation by file upload (1 revision: infobox)
- 20:40, 27 December 2018 Khtang talk contribs imported Template:Documentation subpage by file upload (1 revision: infobox)