#!/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