13 lines
328 B
Bash
Executable File
13 lines
328 B
Bash
Executable File
#!/bin/bash
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#DSUB -n vina_job
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#DSUB -R 'cpu=128'
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#DSUB -aa
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#DSUB --label arm
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#DSUB -o rdkit_cpu_job_%J.out
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date
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echo "start sdf to podbqt(ligand)"
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cd /share/home/lyzeng24/rdkit_script/vina
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module load mamba
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micromamba run -n vina ./scripts/batch_prepare_ligands.sh ligands/sdf ligands/pdbqt/ batch_prepare_ligands.log 128
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date
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