Building and Docking on CoreHPC: Revision history

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13 August 2026

12 August 2026

  • curprev 23:0223:02, 12 August 2026‎ Kholland talk contribs‎ 1,044 bytes +41‎ No edit summary
  • curprev 23:0023:00, 12 August 2026‎ Kholland talk contribs‎ m 1,003 bytes +398‎ No edit summary
  • curprev 20:5020:50, 12 August 2026‎ Kholland talk contribs‎ 605 bytes +605‎ 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..."
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