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Datasets:
jglaser
/
pdb_protein_ligand_complexes
like
5
Tags:
proteins
molecules
chemistry
SMILES
complex structures
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36d87d5
pdb_protein_ligand_complexes
/
pdb.slurm
jglaser
initial commit
1d7245f
over 2 years ago
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189 Bytes
#!/bin/bash
#SBATCH -J preprocess
#SBATCH -p batch
#SBATCH -A STF006
#SBATCH -t 3:00:00
#SBATCH -N 36
#SBATCH --ntasks-per-node=16
export
PYTHONUNBUFFERED=1
srun python parse_complexes.py