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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).
- 19:09, 16 May 2024 Frodo talk contribs moved page ZINC News to ZINC-news-2010 without leaving a redirect (rationalization)
- 19:06, 16 May 2024 Frodo talk contribs created page ZINC-22 news of May-16-2024 (asdf)
- 18:48, 16 May 2024 Frodo talk contribs created page Zinc22 maintenance (asdf)
- 19:12, 15 May 2024 Frodo talk contribs created page Blogs we read (asdf)
- 20:20, 14 May 2024 Frodo talk contribs created page Weekly office hours (asdf)
- 06:20, 9 May 2024 Frodo talk contribs created page Money back guarantee (asdf)
- 06:18, 9 May 2024 Frodo talk contribs created page Continuous service policy (asdf)
- 06:13, 9 May 2024 Frodo talk contribs created page Database update policy (asdf)
- 06:12, 9 May 2024 Frodo talk contribs created page FAIR policy (asdf)
- 06:06, 9 May 2024 Frodo talk contribs created page Category:Narratives (asdf)
- 06:05, 9 May 2024 Frodo talk contribs created page Narrative (asdf)
- 06:00, 9 May 2024 Frodo talk contribs created page Maintenance (asdf)
- 05:58, 9 May 2024 Frodo talk contribs created page How to be someone (asdf)
- 21:07, 6 May 2024 Frodo talk contribs created page The building of zinc-22 (asdf)
- 21:24, 3 May 2024 Frodo talk contribs created page Look up by zincid (asdf)
- 20:53, 2 May 2024 Frodo talk contribs created page Category:Inactive (asdf)
- 20:52, 2 May 2024 Frodo talk contribs created page Category:Historical (asdf)
- 18:14, 2 May 2024 Frodo talk contribs created page Category:Networking (asdf)
- 18:13, 2 May 2024 Frodo talk contribs created page Category:Hardware (asfd)
- 18:12, 2 May 2024 Frodo talk contribs created page Category:Tranches (asdf)
- 18:08, 2 May 2024 Frodo talk contribs created page Category:Security (asdf)
- 18:07, 2 May 2024 Frodo talk contribs created page Category:Third party software (asdf)
- 18:07, 2 May 2024 Frodo talk contribs created page Category:Chimera (asdf)
- 17:48, 2 May 2024 Frodo talk contribs created page Category:Blaster (asdf)
- 17:45, 2 May 2024 Frodo talk contribs created page Category:Incomplete (asdf)
- 17:45, 2 May 2024 Frodo talk contribs created page Category:Documentation (asdf)
- 17:38, 2 May 2024 Frodo talk contribs created page Category:Aggregators (asdf)
- 17:27, 2 May 2024 Frodo talk contribs created page Category:Update needed (asD)
- 17:24, 2 May 2024 Frodo talk contribs created page Category:Fix or delete (asdf)
- 00:48, 26 April 2024 Frodo talk contribs created page DUDE Family (asdf)
- 00:47, 26 April 2024 Frodo talk contribs created page Other tools (asdf)
- 00:43, 26 April 2024 Frodo talk contribs created page Category:Navigation (asdf)
- 21:53, 18 March 2024 Khtang talk contribs created page Renew Schrodinger Licenses (Created page with "'''<big>Cluster 0 and 2 licenses are expired on March 15th annually. </br> Contact licensing@schrodinger.com (CC John and Brian) and tell them that you are from Shoichet Lab and would like to renew TWO licenses. They will send the Cluster 0 license to John and Cluster 2 license to Brian</big>''' === Get License File === Get the email about Schrodinger license keys ready for retrieval from John or Brian.</br> Click the link that said '''please user this form to generate...")
- 21:26, 22 February 2024 Frodo talk contribs created page How to release DOCK (asdf) Tag: New redirect
- 21:26, 22 February 2024 Frodo talk contribs deleted page How to release DOCK (content was: "To release DOCK: * log in as root to dock.compbio.ucsf.edu aka bksmailman. e.g. from gimel2. * bksmailman is canonical, and pw is based on c2 * cd to /var/www/html/distributions * the active version of dock 3.8 is dock.3.8_source.tar.gz which currently points to pydock3-1.0.0.tar.gz * suggest you upload as pydock3-1.1.0.tar.gz and point dock.3.8_source.tar.gz * tell John you have...", and the only contributor was "Frodo" (talk))
- 21:04, 22 February 2024 Frodo talk contribs created page Create venv (shoulda had this a long time ago)
- 00:05, 22 February 2024 Khtang talk contribs deleted page Notes from first attempt at globus (content was: "https://www.globus.org/globus-connect-server In an attempt to install Globus Connect Server, here is my notes of what I have done so far. Note: I have tried installed Globus on gimel2, tau. So far no luck getting it working Detail complete guide https://docs.globus.org/globus-connect-server-installation-guide/ https://www.h3abionet.org/images/Technical_guides/L2_04_How_To_Setup_and_Configure_Globus_Connect_Endpoint_V1.5.pdf === Open required TCP Ports === ==== Check if FQ...")
- 22:15, 20 February 2024 Mtsukanov talk contribs created page Covalent Library Preparation 2024 (Created page with "Modify warhead to covalent adduct with SiH3 added. == Prepare “SMILES ID” file. == ssh n-1-17 (or another development node) Source environment with RDkit source /mnt/nfs/ex9/work/ttummino/miniconda/etc/profile.d/conda.sh conda activate base3.7 python ~ak87/PROGRAM/convert_smiles_to_covalent.py ald bbv-cov-ald.smi bbv-cov-ald-test.smi This script enumerates all stereoisomers and converts SMILES to the covalent ones. Currently, only conversions for aldehydes...")
- 22:20, 15 February 2024 Khtang talk contribs moved page Schrodinger notes to Schrodinger
- 21:11, 13 February 2024 Khtang talk contribs created page MediaWiki:Sidebar (Created page with " * navigation ** [https://calendar.google.com/calendar/u/6/embed?src=90hc5i060oggekk2s3c8sluf4g@group.calendar.google.com&pvttk=b015223b9cc576dce92e6cc7698935cd&csspa=1 BKS Calendar] ** mainpage|mainpage-description ** recentchanges-url|recentchanges ** randompage-url|randompage ** helppage|help-mediawiki * SEARCH * TOOLBOX * LANGUAGES")
- 21:08, 13 February 2024 Khtang talk contribs changed group membership for Bks.labmanager from (none) to interface administrator
- 20:44, 13 February 2024 Khtang talk contribs blocked 小千代我老婆 talk contribs with an expiration time of indefinite (account creation disabled)
- 20:11, 9 February 2024 Ianscottknight talk contribs created page 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>")
- 18:50, 29 November 2023 Jgutierrez6 talk contribs created page Globus Curator's Guide (Created page with "== Introduction == Here will be instructions on how to maintain globus == Updating Path Permissions == 1. Identify the real paths of the permission denied paths. Globus doesn't follow symbolic links <source>readlink -f <symlink> </source> 2. Become root in epyc 3. Go to /root/globus <source>cd /root/globus</source> 4. Insert and save the real paths at the end of this file (check commas for syntax or you'll get an error): <source>vim storage_gateway_path_restriction.js...")
- 19:45, 22 November 2023 Khtang talk contribs created page User talk:Bks.labmanager (Welcome!)
- 19:45, 22 November 2023 Khtang talk contribs created page User:Bks.labmanager (Creating user page for new user.)
- 19:45, 22 November 2023 User account Bks.labmanager talk contribs was created by Khtang talk contribs and password was sent by email
- 20:09, 27 October 2023 Frodo talk contribs created page ZINC22:Layers (asdf)
- 06:16, 21 September 2023 Iamkaant talk contribs created page Extended Search of Analogs via Bioisosteric Replacements (Created page with "=== Rationale === Our standard pipeline of searching for analogs (at least as I know it) consists of entering the SMILES of a molecule of interest into all flavors of SmallWorld and Arthor, available in the lab. This procedure has two drawbacks: # Limited diversity. SmallWorld's and Arthor's measure of distance between the analogs and the parent compound is graph edit distance.<ref>I am probably using slightly wrong terminology here, so be it. You can learn more about...")
- 21:42, 20 September 2023 Omailhot talk contribs created page Olivier's way of computing novelty (Created page with "This is my lazy way of doing novelty calculations. '''Step 0: source my environment''' All I'm developing is part of a single Python package called bksltk (BKS-lab Toolkit). So just source my Python environment on gimel2 (or other gimelX which has Python3) and you'll have access to everything: source /nfs/home/omailhot/pyenv_source.sh Eventually the package will be better documented (and probably integrated into pydock). '''Step 1: get all knowns from ChEMBL''' H...")
- 20:57, 20 September 2023 Khtang talk contribs created page Chemistry commons Notes (Created page with "== Database Management == Source chemistry commons source /nfs/soft/anaconda3/bin/activate ~khtang/.conda/envs/chemcommons === Import data from Spreadsheet === ** This will be deprecated once we switched to use postgres bash /nfs/home/khtang/work/gitlab/ChemistryCommons-2-0/CC_load_scripts/load_common.bash import mem2 [Reactions_Reference_Spreadsheet.xlsx] === Export Chemistry Commons DB === Run this script to create a snapshot of the database and JSON files for Enum...")
- 21:08, 12 September 2023 Jgutierrez6 talk contribs created page Rack Power (PDUs) (Created page with "== Introduction == This page will detail what PDUs are in which rack and how much Amperage they can hold. It will also detail how much max Amperage each machine can draw from the PDUs. == Power Table ==")
- 20:16, 29 August 2023 Ianscottknight talk contribs 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.)
- 01:44, 24 August 2023 Ianscottknight talk contribs created page File:Pydock3 logo.png
- 01:44, 24 August 2023 Ianscottknight talk contribs uploaded File:Pydock3 logo.png
- 18:51, 10 August 2023 Mtsukanov talk contribs created page CLI Enumeration (Created page with "== Coding the Reactions == Step 1. Pick out the reactions that you want to enumerate. This can be done either through already-made reactions that are in commons.docking.org or you can use those reaction SMARTS and inclusion/exclusion SMARTS as examples/guidelines to make your own reaction/s. We recommend using the daylight SMARTS as a resource if you plan on doing this: https://www.daylight.com/dayhtml/doc/theory/theory.smarts.html. Once you have your reaction we recomme...")
- 00:13, 14 June 2023 Btingle talk contribs created page All About DB2 Files (Created page with "== The brass tacks == DB2 files encode & compress 3D molecule rotomers, sometimes referred to as conformations. DB2 files do not store the dihedral angles of rotomers, but instead the per-atom coordinates resulting from those angles Atoms of different rotomers whose coordinates overlap are merged together in db2 files (how this is done will be detailed more later), thus allowing DOCK to avoid double-calculating per-atom energies == The nitty gritty == DB2 is a text fo...")
- 22:21, 31 May 2023 Btingle talk contribs created page Installing The 3D Pipeline ZINC22 (Created page with "Installation of the 3D pipeline is somewhat tricky- the environment is very particular about which versions of which software should be used. It is thus easiest to copy the exact software packages we use from our servers- this should work provided they are installed in a 64-bit linux architecture, though depending on the distribution certain shared libraries may be missing. == Setting up the installation root == First find a suitable directory which will serve as the r...")
- 21:20, 23 May 2023 Mtsukanov talk contribs created page Particle Shape Calculator for CCDC/Mercury (Created page with "This tutorial will introduce you to the morphology calculation features included with Mercury under the CSD-Particle toolset, namely BFDH Morphology and VisualHabit. BFDH crystal morphology is an approximation based on crystallographic geometrical considerations. For a given structure, the BFDH algorithm will predict the habit or shape of a crystal using the corresponding unit cell and symmetry operator information. The VisualHabit tool calculates a morphology for your m...")
- 23:01, 1 May 2023 Iamkaant talk contribs created page File:Combined metrics plot from a GA run.png
- 23:01, 1 May 2023 Iamkaant talk contribs uploaded File:Combined metrics plot from a GA run.png
- 06:58, 30 April 2023 Iamkaant talk contribs created page Global Matching Sphere Optimization (Created page with "== Goal == To optimize your matching sphere (MS) setups getting more enrichment with fewer spheres. == Description == The program performs optimization of matching spheres using genetic algorithm. It selects spheres from two sets: * heavy atoms of xtal-lig * spheres prepared by SPHGEN program At each generation, N matching sphere sets are created, containing a maximum of M spheres each. Then retrospective docking is done for each set, and sets are ranked by the enrichme...")
- 21:57, 25 April 2023 Frodo talk contribs created page How to release DOCK (asdf)
- 19:02, 19 April 2023 Saadamin2006 talk contribs created page GPU DOCK (Created page with "# GPU DOCK Wiki GPU DOCK is a fork of DOCK 3.8 that utilizies GPU acceleration via CUDA. Currently (as of April 2023) GPU DOCK uses the GPU for parallel scoring and only supports Van der Waals, electrostatics, and solvation scores. # Running and Building GPU DOCK The main files for GPU DOCK are in the `DOCK/ucsfdock/docking/DOCK/src` directory of DOCK. There are a few important scripts here: * `clean.sh` that clears object files from previous builds * `compile.sh` wh...")
- 15:25, 19 April 2023 Frodo talk contribs created page User talk:Saadamin2006 (Welcome!)
- 15:25, 19 April 2023 Frodo talk contribs created page User:Saadamin2006 (Creating user page for new user.)
- 15:25, 19 April 2023 User account Saadamin2006 talk contribs was created by Frodo talk contribs and password was sent by email (welcome)
- 22:24, 12 April 2023 Frodo talk contribs created page Search (asdf)
- 17:40, 12 April 2023 Frodo talk contribs created page Standup tuesday (asdf)
- 18:16, 31 March 2023 Frodo talk contribs created page Properties (asdf)
- 16:10, 31 March 2023 Frodo talk contribs created page Installing DOCK6 on Apple Silicon M2 (asdf)
- 17:49, 23 March 2023 Frodo talk contribs created page OCI:More work (asdf)
- 19:49, 22 March 2023 Frodo talk contribs created page OCI:Create account (asdf)
- 18:35, 22 March 2023 Frodo talk contribs created page OCI:Set up account (asdf)
- 18:50, 21 March 2023 Mtsukanov talk contribs created page AB3 Developer Notes (Created page with "'''UNDER DEVELOPMENT''' The back-end and the front-end of this tool can be accessed at ABBB and AB3FrontEnd repositories at https://gitlab.docking.org, respectively. The backend runs on flask and has two main scripts running that do all the main calculations, which are BespokeAnaloging.py and arthorquery.py. The Bespoke Analoging script gets called in the routes section with the call_ABBB function. There we use a json file with all our reaction information as the first...")
- 22:24, 20 March 2023 Frodo talk contribs created page Covalent library preparation 2023 (qasdf)
- 20:21, 15 March 2023 Frodo talk contribs created page TLDR:enumeration (asdf)
- 19:42, 15 March 2023 Frodo talk contribs created page TLDR:bbfilter (asdf)
- 22:32, 13 March 2023 Khtang talk contribs created page LUNA (Created page with "'''LUNA''' is drug discovery Python toolkit developed by Keiser Lab at UCSF Github repo https://github.com/keiserlab/LUNA == Install Instruction == If you have trouble following LUNA's conda environment setup instruction, try this conda create -n luna-env -c schrodinger pymol -y conda activate luna-env conda install -c conda-forge rdkit seaborn openbabel pip xopen colorlog networkx -y pip install mmh3==2.5.1 pip install biopython==1.72 BKS Cluster has LUNA conda...")
- 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
- 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 talk:Cbedart (Welcome!)
- 17:30, 6 September 2022 Frodo talk contribs created page User:Cbedart (Creating user page for new user.)
- 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 Khtang talk contribs created page User talk:Omailhot (Welcome!)
- 22:39, 1 September 2022 Khtang talk contribs created page User:Omailhot (Creating user page for new user.)
- 22:39, 1 September 2022 User account Omailhot talk contribs was created by Khtang talk contribs and password was sent by email
- 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 talk:Wyujin (Welcome!)
- 16:19, 19 August 2022 Frodo talk contribs created page User:Wyujin (Creating user page for new user.)
- 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 Frodo talk contribs created page User talk:Sooikchae (Welcome!)
- 16:17, 19 August 2022 Frodo talk contribs created page User:Sooikchae (Creating user page for new user.)
- 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 talk:Jjgutierrez6 (Welcome!)
- 16:17, 19 August 2022 Frodo talk contribs created page User:Jjgutierrez6 (Creating user page for new user.)
- 16:17, 19 August 2022 User account Jjgutierrez6 talk contribs was created by Frodo talk contribs and password was sent by email (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 Jgutierrez6 talk contribs created page User talk:Test-Test (Welcome!)
- 20:22, 10 August 2022 Jgutierrez6 talk contribs created page User:Test-Test (Creating user page for new user.)
- 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)
- 22:44, 9 August 2022 Jgutierrez6 talk contribs created page User talk:Test (Welcome!)
- 22:44, 9 August 2022 Jgutierrez6 talk contribs created page User:Test (Creating user page for new user.)
- 22:44, 9 August 2022 User account Test talk contribs was created by Jgutierrez6 talk contribs and password was sent by email
- 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 Frodo talk contribs created page User talk:HusseinAli (Welcome!)
- 19:56, 7 August 2022 Frodo talk contribs created page User:HusseinAli (Creating user page for new user.)
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- 19:56, 7 August 2022 Frodo talk contribs created page User talk:Cangfeng (Welcome!)
- 19:56, 7 August 2022 Frodo talk contribs created page User:Cangfeng (Creating user page for new user.)
- 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 talk:E.zeqiraj (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 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 talk:S1giard (Welcome!)
- 19:56, 7 August 2022 Frodo talk contribs created page User:S1giard (Creating user page for new user.)
- 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 Khtang talk contribs created page User talk:Jocastanon (Welcome!)
- 17:53, 5 August 2022 Khtang talk contribs created page User:Jocastanon (Creating user page for new user.)
- 17:53, 5 August 2022 User account Jocastanon talk contribs was created by Khtang talk contribs and password was sent by email
- 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 created page File:Target vs target.png
- 22:52, 25 July 2022 Khtang talk contribs uploaded File:Target 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 uploaded 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 created page File:Aws docking env.png
- 23:07, 21 June 2022 Btingle talk contribs uploaded 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 created page File:Instancelaunched2.png
- 00:16, 18 June 2022 Btingle talk contribs uploaded File:Instancelaunched2.png
- 00:16, 18 June 2022 Btingle talk contribs created page File:Instancelaunched1.png
- 00:16, 18 June 2022 Btingle talk contribs uploaded File:Instancelaunched1.png
- 00:15, 18 June 2022 Btingle talk contribs created page File:Configstorage.png
- 00:15, 18 June 2022 Btingle talk contribs uploaded 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 created page File:Instancetype.png
- 00:13, 18 June 2022 Btingle talk contribs uploaded File:Instancetype.png
- 00:13, 18 June 2022 Btingle talk contribs created page File:Launchinstances.png
- 00:13, 18 June 2022 Btingle talk contribs uploaded 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 Frodo talk contribs created page User talk:Siswandono (Welcome!)
- 18:34, 17 June 2022 Frodo talk contribs created page User:Siswandono (Creating user page for new user.)
- 18:34, 17 June 2022 User account Siswandono talk contribs was created by Frodo talk contribs and password was sent by email (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 Frodo talk contribs created page User talk:Mtsukanov (Welcome!)
- 17:29, 19 May 2022 Frodo talk contribs created page User:Mtsukanov (Creating user page for new user.)
- 17:29, 19 May 2022 User account Mtsukanov talk contribs was created by Frodo talk contribs and password was sent by email (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 Frodo talk contribs created page User talk:We prasetyo (Welcome!)
- 18:14, 3 May 2022 Frodo talk contribs created page User:We prasetyo (Creating user page for new user.)
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- 18:14, 3 May 2022 Frodo talk contribs created page User:Deepa (Creating user page for new user.)
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- 18:14, 3 May 2022 Frodo talk contribs created page User:Emdormi (Creating user page for new user.)
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- 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...")
- 19:59, 30 March 2022 Frodo talk contribs created page User talk:OsTrade Chemical Co (Welcome!)
- 19:59, 30 March 2022 Frodo talk contribs created page User:OsTrade Chemical Co (Creating user page for new user.)
- 19:59, 30 March 2022 User account OsTrade Chemical Co talk contribs was created by Frodo talk contribs and password was sent by email (Welcome. Please remember this is not a commercial forum.)
- 19:57, 30 March 2022 Frodo talk contribs created page User talk:Gbigbi (Welcome!)
- 19:57, 30 March 2022 Frodo talk contribs created page User:Gbigbi (Creating user page for new user.)
- 19:57, 30 March 2022 User account Gbigbi talk contribs was created by Frodo talk contribs and password was sent by email (welcome. please identify yourself and provide your affiliation.)
- 19:57, 30 March 2022 Frodo talk contribs created page User talk:Z1109615733 (Welcome!)
- 19:57, 30 March 2022 Frodo talk contribs created page User:Z1109615733 (Creating user page for new user.)
- 19:57, 30 March 2022 User account Z1109615733 talk contribs was created by Frodo talk contribs and password was sent by email (welcome. please identify yourself and provide your affiliation.)
- 19:35, 28 March 2022 Iamkaant talk contribs created page File:CSSB00020671770.png (All synthons generated by SynthI from CSSB00020671770)
- 19:35, 28 March 2022 Iamkaant talk contribs uploaded 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 created page File:Tanimoto-synthi-analogs.png
- 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-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)
- 16:26, 3 March 2022 Frodo talk contribs created page User talk:Limcaocao (Welcome!)
- 16:26, 3 March 2022 Frodo talk contribs created page User:Limcaocao (Creating user page for new user.)
- 16:26, 3 March 2022 User account Limcaocao talk contribs was created by Frodo talk contribs and password was sent by email (welcome)
- 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 talk:Ianscottknight (Welcome!)
- 00:32, 16 February 2022 Frodo talk contribs created page User:Ianscottknight (Creating user page for new user.)
- 00:32, 16 February 2022 User account Ianscottknight talk contribs was created by Frodo talk contribs and password was sent by email (Welcome!)
- 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)
- 19:47, 7 January 2022 Frodo talk contribs created page User talk:Rajesh (Welcome!)
- 19:47, 7 January 2022 Frodo talk contribs created page User:Rajesh (Creating user page for new user.)
- 19:47, 7 January 2022 User account Rajesh talk contribs was created by Frodo talk contribs and password was sent by email (welcome)
- 19:46, 7 January 2022 Frodo talk contribs created page User talk:Wilen886 (Welcome!)
- 19:46, 7 January 2022 Frodo talk contribs created page User:Wilen886 (Creating user page for new user.)
- 19:46, 7 January 2022 User account Wilen886 talk contribs was created by Frodo talk contribs and password was sent by email (welcome)
- 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 created page File:Bowling 2021.jpeg
- 22:21, 14 December 2021 Khtang talk contribs uploaded 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...")
- 22:48, 27 October 2021 Frodo talk contribs created page User talk:Jk (Welcome!)
- 22:48, 27 October 2021 Frodo talk contribs created page User:Jk (Creating user page for new user.)
- 22:48, 27 October 2021 User account Jk talk contribs was created by Frodo talk contribs and password was sent by email (welcome)
- 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...")