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#!/bin/bash
#SBATCH -p gpu
#SBATCH --mem=32g
#SBATCH --gres=gpu:rtx2080:1
#SBATCH -c 3
#SBATCH --output=example_3_from_fasta.out
source activate mlfold
path_to_PDB="../inputs/PDB_complexes/pdbs/3HTN.pdb"
path_to_fasta="/home/justas/projects/github/ProteinMPNN/outputs/example_3_outputs/seqs/3HTN.fa"
output_dir="../outputs/example_3_score_only_from_fasta_outputs"
if [ ! -d $output_dir ]
then
mkdir -p $output_dir
fi
chains_to_design="A B"
python ../protein_mpnn_run.py \
--path_to_fasta $path_to_fasta \
--pdb_path $path_to_PDB \
--pdb_path_chains "$chains_to_design" \
--out_folder $output_dir \
--num_seq_per_target 5 \
--sampling_temp "0.1" \
--score_only 1 \
--seed 13 \
--batch_size 1
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