Building and Docking on Cluster 7: Revision history

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15 September 2026

  • curprev 21:5621:56, 15 September 2026‎ Kholland talk contribs‎ m 1,349 bytes −4‎ No edit summary
  • curprev 21:5621:56, 15 September 2026‎ Kholland talk contribs‎ 1,353 bytes +1,353‎ 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..."
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