| #!/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" | |