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#!/bin/bash
#SBATCH -p gpu
#SBATCH --mem=32g
#SBATCH --gres=gpu:rtx2080:1
#SBATCH -c 3
#SBATCH --output=example_4.out
source activate mlfold
folder_with_pdbs="../PDB_complexes/pdbs/"
output_dir="../PDB_complexes/example_4_outputs"
if [ ! -d $output_dir ]
then
mkdir -p $output_dir
fi
path_for_parsed_chains=$output_dir"/parsed_pdbs.jsonl"
path_for_assigned_chains=$output_dir"/assigned_pdbs.jsonl"
path_for_fixed_positions=$output_dir"/fixed_pdbs.jsonl"
chains_to_design="A C"
#The first amino acid in the chain corresponds to 1 and not PDB residues index for now.
fixed_positions="1 2 3 4 5 6 7 8 23 25, 10 11 12 13 14 15 16 17 18 19 20 40" #fixing/not designing residues 1 2 3...25 in chain A and residues 10 11 12...40 in chain C
python ../helper_scripts/parse_multiple_chains.py --input_path=$folder_with_pdbs --output_path=$path_for_parsed_chains
python ../helper_scripts/assign_fixed_chains.py --input_path=$path_for_parsed_chains --output_path=$path_for_assigned_chains --chain_list "$chains_to_design"
python ../helper_scripts/make_fixed_positions_dict.py --input_path=$path_for_parsed_chains --output_path=$path_for_fixed_positions --chain_list "$chains_to_design" --position_list "$fixed_positions"
python ../protein_mpnn_run.py \
--jsonl_path $path_for_parsed_chains \
--chain_id_jsonl $path_for_assigned_chains \
--fixed_positions_jsonl $path_for_fixed_positions \
--out_folder $output_dir \
--num_seq_per_target 2 \
--sampling_temp "0.1" \
--batch_size 1
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