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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).

• 20:33, 30 September 2026 Kholland talk contribs created page Running ChemSTEP on CoreHPC (Created page with "== 1. Source Environment == <pre> source /mnt/fac/CX900007_DS1/soft/chemstep/env.sh </pre> == 2. Dock the Seed Set == Copy the <code>.sdi</code> file for the library you want to use into a directory containing your dockfiles: {| class="wikitable" ! Library !! Path |- | 22B || <code>cp -r /mnt/fac/CX900007_DS1/work/kholland/22B_seed_building/sdi ./sdi</code> |} Then dock the seed set: <pre> bash /mnt/fac/CX900007_DS1/soft/super_dock3r.sh </pre> == 3. Gather Scores f...")
• 21:56, 15 September 2026 Kholland talk contribs created page Building and Docking on Cluster 7 (Created page with "== 3D Ligand Building == Source the DOCK environment: <syntaxhighlight lang="bash"> source /nfs/software/dock/versions/dock385/env.sh </syntaxhighlight> Submit the building pipeline (Apptainer container, SLURM scheduler): <syntaxhighlight lang="bash"> python $DOCK_INSTALL_PATH/zinc22-3d/submit/submit_building_docker.py --output_folder [output_folder_name] --bundle_size [bundle_size] --scheduler slurm --container_software apptainer --container_path_or_name $DOCK_INSTA...")
• 20:50, 12 August 2026 Kholland talk contribs created page 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...")
• 17:20, 7 July 2026 Kholland talk contribs created page 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...")
• 22:46, 24 July 2025 Kholland talk contribs created page Running ChemSTEP (Created page with "feljfhqejf")