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f34af6f | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 | #!/bin/bash
#SBATCH -p gpu
#SBATCH --mem=32g
#SBATCH --gres=gpu:rtx2080:1
#SBATCH -c 2
#SBATCH --output=example_1.out
# source activate mlfold
folder_with_pdbs="/data/rsg/chemistry/jyim/projects/protein_diffusion/samples/sweep_0/24D_10M_2022Y_16h_25m_04s/rsv_site_5_16-34/sample_4/mpnn/"
output_dir='/data/rsg/chemistry/jyim/projects/protein_diffusion/samples/sweep_0/24D_10M_2022Y_16h_25m_04s/rsv_site_5_16-34/sample_4/mpnn/'
if [ ! -d $output_dir ]
then
mkdir -p $output_dir
fi
path_for_parsed_chains=$output_dir"/parsed_pdbs.jsonl"
python ../helper_scripts/parse_multiple_chains.py --input_path=$folder_with_pdbs --output_path=$path_for_parsed_chains
python ../protein_mpnn_run.py \
--jsonl_path $path_for_parsed_chains \
--out_folder $output_dir \
--num_seq_per_target 10 \
--sampling_temp "0.1" \
--seed 37 \
--batch_size 1
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