| #!/bin/bash | |
| #SBATCH -J dcoid_rf2 | |
| #SBATCH -p batch | |
| #SBATCH -A STF006 | |
| #SBATCH -t 1:00:00 | |
| #SBATCH -N 8 | |
| #SBATCH --ntasks-per-node=32 | |
| srun python dcoid_rf2.py data/dcoid_rf2_actives.parquet "/gpfs/alpine/world-shared/bip214/binding_affinity/dcoid/actives/*pdb" | |
| srun python dcoid_rf2.py data/dcoid_rf2_decoys.parquet "/gpfs/alpine/world-shared/bip214/binding_affinity/dcoid/decoys/*pdb" | |