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binding_affinity / pdbbind.slurm

jglaser's picture

parse contact matrices from PDBbind and store in chunks

11e49b7 over 2 years ago

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160 Bytes

	#!/bin/bash
	#SBATCH -J preprocess_pdbbind
	#SBATCH -p gpu
	#SBATCH -A STF006
	#SBATCH -t 3:00:00
	#SBATCH -N 2
	#SBATCH --ntasks-per-node=16

	srun python pdbbind.py