#!/bin/bash
#SBATCH -J preprocess_dcoid
#SBATCH -p batch
#SBATCH -A STF006
#SBATCH -t 3:00:00
#SBATCH -N 20
##SBATCH --ntasks-per-node=16

srun python dcoid.py data/dcoid_actives.parquet "/gpfs/alpine/world-shared/bip214/binding_affinity/dcoid/actives/*pdb"
srun python dcoid.py data/dcoid_decoys.parquet "/gpfs/alpine/world-shared/bip214/binding_affinity/dcoid/decoys/*pdb"