User contributions for Khtang
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20 September 2023
- 19:1819:18, 20 September 2023 diff hist +48 Chemistry commons No edit summary current
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 current
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
1 October 2022
- 01:1001:10, 1 October 2022 diff hist +18 Schrodinger →Debugging:
23 September 2022
- 07:4907:49, 23 September 2022 diff hist −34 m Generating decoys (Reed's way) Reverted edits by Jklyu (talk) to last revision by Fliu current Tag: Rollback
1 September 2022
- 22:3922:39, 1 September 2022 diff hist +292 Nm User talk:Omailhot Welcome! current
- 22:3922:39, 1 September 2022 diff hist +86 Nm User:Omailhot Creating user page for new user. current
31 August 2022
- 20:3620:36, 31 August 2022 diff hist −1 Tunnel how to No edit summary current
20 August 2022
- 02:3902:39, 20 August 2022 diff hist +384 Schrodinger →Troubleshooting
18 August 2022
- 18:1618:16, 18 August 2022 diff hist +2 Ssh tunnel (Trent's way) No edit summary current
9 August 2022
- 22:2922:29, 9 August 2022 diff hist +61 Zfs →Identify failed disk by LED light
- 05:2905:29, 9 August 2022 diff hist 0 m TLDR:swbatch Khtang moved page TLDR:Swbatch to TLDR:swbatch without leaving a redirect current
- 05:2905:29, 9 August 2022 diff hist 0 m TLDR:strain Khtang moved page TLDR:Strain to TLDR:strain without leaving a redirect current
- 05:2905:29, 9 August 2022 diff hist 0 m TLDR:newbuild3d Khtang moved page TLDR:Newbuild3d to TLDR:newbuild3d without leaving a redirect current
- 05:2905:29, 9 August 2022 diff hist 0 m TLDR:extrema Khtang moved page TLDR:Extrema to TLDR:extrema without leaving a redirect current
- 05:2805:28, 9 August 2022 diff hist 0 m TLDR:decoygen Khtang moved page TLDR:DUDE-Z to TLDR:dude-z without leaving a redirect
- 05:2805:28, 9 August 2022 diff hist +29 N TLDR:Bootstrap2 Khtang moved page TLDR:Bootstrap2 to TLDR:bootstrap2 current Tag: New redirect
- 05:2805:28, 9 August 2022 diff hist 0 m TLDR:bootstrap2 Khtang moved page TLDR:Bootstrap2 to TLDR:bootstrap2 current
- 05:2805:28, 9 August 2022 diff hist 0 m TLDR:bootstrap1 Khtang moved page TLDR:Bootstrap1 to TLDR:bootstrap1 without leaving a redirect current
- 05:2705:27, 9 August 2022 diff hist 0 m TLDR:bioisostere Khtang moved page TLDR:Bioisostere to TLDR:bioisostere without leaving a redirect current
- 05:2705:27, 9 August 2022 diff hist 0 TLDR →Current available modules
- 05:2605:26, 9 August 2022 diff hist 0 TLDR →Bootstrap1
- 05:2605:26, 9 August 2022 diff hist 0 TLDR →Bioisostere
- 05:2605:26, 9 August 2022 diff hist 0 TLDR →Arthorbatch
- 05:2605:26, 9 August 2022 diff hist 0 m TLDR:arthorbatch Khtang moved page TLDR:Arthorbatch to TLDR:arthorbatch without leaving a redirect current
8 August 2022
- 06:1506:15, 8 August 2022 diff hist +155 N 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"
- 06:1406:14, 8 August 2022 diff hist −39 TLDR →SWbatch
- 06:1206:12, 8 August 2022 diff hist +275 N 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..."
- 05:4805:48, 8 August 2022 diff hist −95 TLDR →Newbuild3D
- 05:3705:37, 8 August 2022 diff hist +387 N 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..."
- 05:3305:33, 8 August 2022 diff hist −261 TLDR →Extrema
- 05:3205:32, 8 August 2022 diff hist +170 N 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"
- 05:3105:31, 8 August 2022 diff hist −27 TLDR →Bootstrap2
- 05:3105:31, 8 August 2022 diff hist −34 TLDR →Bootstrap1
- 05:3005:30, 8 August 2022 diff hist +176 N 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"
- 05:2105:21, 8 August 2022 diff hist −123 TLDR →Strain
- 05:2005:20, 8 August 2022 diff hist +409 N 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..."
- 05:0605:06, 8 August 2022 diff hist −660 TLDR →DUDE-Z
- 05:0105:01, 8 August 2022 diff hist +12 TLDR →TLDR:Bioisostere
- 05:0005:00, 8 August 2022 diff hist +12 TLDR →TLDR:Arthorbatch
- 05:0005:00, 8 August 2022 diff hist −1,121 TLDR →TLDR:Bioisostere
- 04:5904:59, 8 August 2022 diff hist +385 TLDR:bioisostere No edit summary
- 04:5904:59, 8 August 2022 diff hist −9 TLDR →Bioisostere (formerly Analog)
- 04:5904:59, 8 August 2022 diff hist −117 TLDR →Arthorbatch
- 04:5504:55, 8 August 2022 diff hist +771 N TLDR:decoygen 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..."
- 04:4704:47, 8 August 2022 diff hist +48 TLDR:bioisostere No edit summary
- 04:4504:45, 8 August 2022 diff hist +501 N 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..."
5 August 2022
- 17:5317:53, 5 August 2022 diff hist +289 Nm User talk:Jocastanon Welcome! current
- 17:5317:53, 5 August 2022 diff hist +65 Nm User:Jocastanon Creating user page for new user. current
4 August 2022
- 22:0122:01, 4 August 2022 diff hist +101 Dimorphite-DL →Run it current
- 21:5721:57, 4 August 2022 diff hist −41 Dimorphite-DL →For BKS Cluster users
- 21:5721:57, 4 August 2022 diff hist +15 Dimorphite-DL →Installation
- 21:5621:56, 4 August 2022 diff hist +1 Dimorphite-DL →Installation
- 21:5521:55, 4 August 2022 diff hist +1 Dimorphite-DL →Run it
- 21:5421:54, 4 August 2022 diff hist +1,737 N 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.''..."