lingyuzeng/vina_docking_batch
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lingyuzeng
2025-08-02 21:54:31 +08:00
commit 05ce8823f8
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submit_sdf2pdbqt.sh Executable file
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#!/bin/bash
#DSUB -n vina_job
#DSUB -R 'cpu=128'
#DSUB -aa
#DSUB --label arm
#DSUB -o rdkit_cpu_job_%J.out
date
echo "start sdf to podbqt(ligand)"
cd /share/home/lyzeng24/rdkit_script/vina
module load mamba
micromamba run -n vina ./scripts/batch_prepare_ligands.sh ligands/sdf ligands/pdbqt/ batch_prepare_ligands.log 128
date