User contributions for Kholland

13 August 2026

• 15:5715:57, 13 August 2026 diff hist −5‎ m Building and Docking on CoreHPC ‎No edit summary current

12 August 2026

• 23:0223:02, 12 August 2026 diff hist +41‎ Building and Docking on CoreHPC ‎No edit summary
• 23:0023:00, 12 August 2026 diff hist +398‎ m Building and Docking on CoreHPC ‎No edit summary
• 20:5020:50, 12 August 2026 diff hist +605‎ N Building and Docking on CoreHPC ‎ Created page with "3D LIGAND BUILDING: source /home/remote/jirwin3/fac/katiesoft/DOCK3.8/env.sh python $DOCK_INSTALL_PATH/zinc22-3d/submit/submit_building_docker.py --output_folder output --bundle_size 5 --skip_name_check --schedule slurm --container_software apptainer --container_path_or_name $DOCK_INSTALL_PATH/building_pipeline_oss.sif 5HT2C_actives.smi sbatch building_array_job.sh find /path/to/building/output -maxdepth 2 -name "bundle.db2.tgz" > [sdi_file_name}.sdi DOCKING: in a..."

7 July 2026

• 17:2017:20, 7 July 2026 diff hist +11,120‎ N Running ChemSTEP with SymDOCK ‎ Created page with "last update: july7 2026 katie. ChemSTEP (Chemical Space Traversal and Exploration Procedure) is an open-source, transparent acceleration algorithm for molecular docking capable of dealing with virtual libraries of several trillion compounds. This wiki page is a guide for BKS lab members to run ChemSTEP on Wynton HPC, using a subset of ZINC (22B or 72B) or 13.3B library from Enamine REAL. At a high-level, ChemSTEP is an iterative process that identifies molecules from..." current

22 June 2026

• 18:4818:48, 22 June 2026 diff hist −8‎ m Running ChemSTEP ‎No edit summary current
• 18:4418:44, 22 June 2026 diff hist +22‎ m Running ChemSTEP ‎No edit summary
• 18:4318:43, 22 June 2026 diff hist +228‎ Running ChemSTEP ‎No edit summary

12 June 2026

• 20:5220:52, 12 June 2026 diff hist +232‎ Running ChemSTEP ‎No edit summary
• 19:3919:39, 12 June 2026 diff hist −1‎ m Running ChemSTEP ‎No edit summary
• 18:5218:52, 12 June 2026 diff hist +291‎ Running ChemSTEP ‎No edit summary
• 18:4718:47, 12 June 2026 diff hist +4‎ m Running ChemSTEP ‎No edit summary

10 June 2026

• 22:4122:41, 10 June 2026 diff hist +2‎ m Running ChemSTEP ‎No edit summary

26 May 2026

• 20:5020:50, 26 May 2026 diff hist −30‎ m Running ChemSTEP ‎No edit summary

7 May 2026

• 22:5422:54, 7 May 2026 diff hist 0‎ m Running ChemSTEP ‎No edit summary
• 22:4922:49, 7 May 2026 diff hist +3‎ m Running ChemSTEP ‎No edit summary
• 22:4422:44, 7 May 2026 diff hist +687‎ Running ChemSTEP ‎No edit summary

16 March 2026

• 16:5316:53, 16 March 2026 diff hist −7,832‎ Running ChemSTEP ‎No edit summary

9 February 2026

• 20:2920:29, 9 February 2026 diff hist +4‎ m Running ChemSTEP ‎No edit summary

12 January 2026

• 22:4322:43, 12 January 2026 diff hist +24‎ m Running ChemSTEP ‎No edit summary

16 December 2025

• 19:4119:41, 16 December 2025 diff hist 0‎ Running ChemSTEP ‎No edit summary
• 19:3019:30, 16 December 2025 diff hist +4‎ m Running ChemSTEP ‎No edit summary
• 19:2719:27, 16 December 2025 diff hist −120‎ Running ChemSTEP ‎No edit summary
• 19:2619:26, 16 December 2025 diff hist +119‎ m Running ChemSTEP ‎No edit summary

15 December 2025

• 22:0622:06, 15 December 2025 diff hist +105‎ m Running ChemSTEP ‎No edit summary
• 22:0422:04, 15 December 2025 diff hist −1,202‎ m Running ChemSTEP ‎No edit summary
• 21:5921:59, 15 December 2025 diff hist +80‎ m Running ChemSTEP ‎No edit summary
• 21:4021:40, 15 December 2025 diff hist +178‎ m Running ChemSTEP ‎No edit summary
• 21:3921:39, 15 December 2025 diff hist +396‎ Running ChemSTEP ‎No edit summary
• 21:1521:15, 15 December 2025 diff hist −73‎ m Running ChemSTEP ‎No edit summary
• 20:5220:52, 15 December 2025 diff hist 0‎ m Running ChemSTEP ‎No edit summary

11 December 2025

• 19:5519:55, 11 December 2025 diff hist −55‎ Running ChemSTEP ‎No edit summary
• 19:5319:53, 11 December 2025 diff hist +1‎ m Running ChemSTEP ‎No edit summary
• 03:1903:19, 11 December 2025 diff hist +1,935‎ Running ChemSTEP ‎No edit summary

9 October 2025

• 01:3901:39, 9 October 2025 diff hist +322‎ Running ChemSTEP ‎No edit summary
• 01:3501:35, 9 October 2025 diff hist +30‎ m Running ChemSTEP ‎No edit summary
• 01:3201:32, 9 October 2025 diff hist −106‎ m Running ChemSTEP ‎No edit summary
• 01:3001:30, 9 October 2025 diff hist +4‎ Running ChemSTEP ‎No edit summary
• 01:2601:26, 9 October 2025 diff hist +1,454‎ Running ChemSTEP ‎No edit summary
• 00:5600:56, 9 October 2025 diff hist +121‎ Running ChemSTEP ‎No edit summary
• 00:5100:51, 9 October 2025 diff hist +350‎ Running ChemSTEP ‎No edit summary

8 October 2025

• 22:2422:24, 8 October 2025 diff hist +2‎ m Running ChemSTEP ‎No edit summary
• 21:3721:37, 8 October 2025 diff hist +50‎ Running ChemSTEP ‎No edit summary
• 21:3221:32, 8 October 2025 diff hist −7‎ Running ChemSTEP ‎No edit summary
• 21:3221:32, 8 October 2025 diff hist +1,551‎ Running ChemSTEP ‎No edit summary

18 September 2025

• 20:1520:15, 18 September 2025 diff hist +1‎ Running ChemSTEP ‎No edit summary
• 20:1420:14, 18 September 2025 diff hist +1‎ Running ChemSTEP ‎No edit summary
• 20:1420:14, 18 September 2025 diff hist +126‎ Running ChemSTEP ‎No edit summary
• 20:1020:10, 18 September 2025 diff hist +306‎ m Running ChemSTEP ‎No edit summary

11 September 2025

• 22:3922:39, 11 September 2025 diff hist +120‎ m Running ChemSTEP ‎No edit summary