OneScience-Group/ProteinMPNN

1#!/bin/bash2 3SCRIPT_DIR="$(cd "$(dirname "${BASH_SOURCE[0]}")" && pwd)"4PROJECT_ROOT="$(cd "${SCRIPT_DIR}/../.." && pwd)"5ONESCIENCE_ROOT="${ONESCIENCE_ROOT:-$(cd "${PROJECT_ROOT}/.." && pwd)}"6export PYTHONPATH="${PROJECT_ROOT}/model:${ONESCIENCE_ROOT}/src:${PYTHONPATH:-}"7 8path_to_PDB="${PROJECT_ROOT}/data/inputs/PDB_complexes/pdbs/3HTN.pdb"9 10output_dir="${PROJECT_ROOT}/outputs/example_3_outputs"11if [ ! -d "$output_dir" ]12then13    mkdir -p "$output_dir"14fi15 16chains_to_design="A B"17 18python "${PROJECT_ROOT}/scripts/inference.py" \19        --pdb_path "$path_to_PDB" \20        --pdb_path_chains "$chains_to_design" \21        --out_folder "$output_dir" \22        --num_seq_per_target 2 \23        --sampling_temp "0.1" \24        --seed 37 \25        --batch_size 1 \26        --path_to_model_weights "${PROJECT_ROOT}/weight/vanilla_model_weights"27