User contributions for Khtang
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4 November 2022
- 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..."