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#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 | |