Building and Docking on CoreHPC

From DISI
Revision as of 20:50, 12 August 2026 by Kholland (talk | contribs) (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...")
(diff) ← Older revision | Latest revision (diff) | Newer revision → (diff)
Jump to navigation Jump to search

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 directory with your dockfiles and SDI file

bash /home/remote/jirwin3/fac/katiesoft/scripts/submit_docking.sh [sdi_file_name].sdi

Retrieved from "http://wiki.docking.org/index.php?title=Building_and_Docking_on_CoreHPC&oldid=17440"