User contributions for Khtang

21 September 2023

• 19:5519:55, 21 September 2023 diff hist +22‎ Chemistry commons Notes ‎No edit summary

20 September 2023

• 20:5720:57, 20 September 2023 diff hist +1,098‎ N 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..."
• 19:1819:18, 20 September 2023 diff hist +48‎ Chemistry Commons ‎No edit summary

22 June 2023

• 21:1921:19, 22 June 2023 diff hist +215‎ Build ChEMBL for SEA ‎ →‎Setting up Postgres current

12 May 2023

• 22:2922:29, 12 May 2023 diff hist −2‎ Schrodinger ‎ →‎Installing Schrodinger 2019 on Cluster 2
• 22:2922:29, 12 May 2023 diff hist +326‎ Schrodinger ‎ →‎Installing Schrodinger 2019 on Cluster 2

27 April 2023

• 19:3019:30, 27 April 2023 diff hist −10‎ Properties ‎No edit summary current
• 18:3818:38, 27 April 2023 diff hist +41‎ Properties ‎ →‎RDKit
• 18:3818:38, 27 April 2023 diff hist +85‎ Properties ‎No edit summary
• 18:2618:26, 27 April 2023 diff hist +687‎ Properties ‎No edit summary

29 March 2023

• 20:0020:00, 29 March 2023 diff hist +18‎ LUNA ‎No edit summary current

28 March 2023

• 19:4219:42, 28 March 2023 diff hist −9‎ LUNA ‎ →‎Install Instruction

13 March 2023

• 22:3622:36, 13 March 2023 diff hist 0‎ LUNA ‎ →‎Usage
• 22:3222:32, 13 March 2023 diff hist +551‎ N 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..."

7 February 2023

• 23:0623:06, 7 February 2023 diff hist +96‎ Slurm ‎No edit summary

2 December 2022

• 22:3722:37, 2 December 2022 diff hist +31‎ LoadingZINC21 ‎ →‎Load 2d
• 17:0817:08, 2 December 2022 diff hist +926‎ LoadingZINC21 ‎ →‎Load 2d

9 November 2022

• 00:4900:49, 9 November 2022 diff hist −2‎ Slurm Installation Guide ‎ →‎[Centos/RHEL] Build RPMS
• 00:4100:41, 9 November 2022 diff hist +12‎ Slurm Installation Guide ‎ →‎Other directories
• 00:2300:23, 9 November 2022 diff hist +1‎ Slurm Installation Guide ‎ →‎[Centos/RHEL] Build RPMS
• 00:2000:20, 9 November 2022 diff hist +126‎ Slurm Installation Guide ‎ →‎Slurm.conf
• 00:1800:18, 9 November 2022 diff hist −1‎ Slurm Installation Guide ‎ →‎Install prerequisite packages
• 00:1800:18, 9 November 2022 diff hist +137‎ Slurm Installation Guide ‎ →‎Install Slurm
• 00:1400:14, 9 November 2022 diff hist +40‎ Slurm Installation Guide ‎ →‎Install the latest epel-release

8 November 2022

• 06:4606:46, 8 November 2022 diff hist +59‎ Slurm Installation Guide ‎ →‎Install prerequisite packages
• 06:4306:43, 8 November 2022 diff hist +355‎ Slurm Installation Guide ‎ →‎Install prerequisite packages
• 06:2406:24, 8 November 2022 diff hist +16‎ Slurm Installation Guide ‎ →‎Slurm.conf
• 06:2206:22, 8 November 2022 diff hist +71‎ Slurm Installation Guide ‎ →‎Slurmd
• 01:5601:56, 8 November 2022 diff hist +12‎ Slurm Installation Guide ‎ →‎Setup directories
• 01:4301:43, 8 November 2022 diff hist −2‎ Slurm Installation Guide ‎ →‎Build RPMS
• 00:5100:51, 8 November 2022 diff hist +23‎ Slurm Installation Guide ‎ →‎Install prerequisite packages
• 00:3600:36, 8 November 2022 diff hist −29‎ Slurm Installation Guide ‎ →‎Install prerequisite packages
• 00:2600:26, 8 November 2022 diff hist +12‎ Slurm Installation Guide ‎ →‎Install prerequisite packages
• 00:2100:21, 8 November 2022 diff hist +1‎ Slurm Installation Guide ‎ →‎Build RPMS
• 00:1100:11, 8 November 2022 diff hist +27‎ Slurm Installation Guide ‎ →‎Set ownership and permission to following directories

4 November 2022

• 18:4518:45, 4 November 2022 diff hist +904‎ Slurm Installation Guide ‎ →‎Slurmd
• 18:3518:35, 4 November 2022 diff hist +266‎ Slurm Installation Guide ‎No edit summary
• 18:3118:31, 4 November 2022 diff hist +9‎ Slurm Installation Guide ‎ →‎Test
• 18:3018:30, 4 November 2022 diff hist +3,242‎ Slurm Installation Guide ‎No edit summary
• 17:4917:49, 4 November 2022 diff hist +1‎ Slurm Installation Guide ‎ →‎Install prerequisite packages
• 07:0307:03, 4 November 2022 diff hist +803‎ Slurm Installation Guide ‎No edit summary
• 06:4006:40, 4 November 2022 diff hist +1,017‎ Slurm Installation Guide ‎No edit summary
• 06:1806:18, 4 November 2022 diff hist +977‎ N 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 ==..."

28 October 2022

• 19:4319:43, 28 October 2022 diff hist +673‎ Slurm ‎ →‎GPUs specification

11 October 2022

• 20:4120:41, 11 October 2022 diff hist −1‎ Manage Lab Websites ‎ →‎ZINC15
• 20:4120:41, 11 October 2022 diff hist −1‎ Manage Lab Websites ‎ →‎ZINC20
• 20:4020:40, 11 October 2022 diff hist −1‎ Manage Lab Websites ‎ →‎Transportal

7 October 2022

• 20:2320:23, 7 October 2022 diff hist +12‎ FastROCS ‎ →‎2. Run search current
• 20:2220:22, 7 October 2022 diff hist +232‎ FastROCS ‎ →‎2. Run search
• 19:5819:58, 7 October 2022 diff hist +1‎ FastROCS ‎ →‎2. Run search