OneScience-Group/ProteinMPNN

1#!/bin/bash2 3set -e4 5SCRIPT_DIR="$(cd "$(dirname "${BASH_SOURCE[0]}")" && pwd)"6PROJECT_ROOT="$(cd "${SCRIPT_DIR}/.." && pwd)"7ONESCIENCE_ROOT="${ONESCIENCE_ROOT:-$(cd "${PROJECT_ROOT}/.." && pwd)}"8export PYTHONPATH="${PROJECT_ROOT}/model:${ONESCIENCE_ROOT}/src:${PYTHONPATH:-}"9 10path_to_PDB="${PROJECT_ROOT}/data/inputs/PDB_monomers/pdbs/5L33.pdb"11output_dir="${PROJECT_ROOT}/outputs/test_inference"12 13if [ ! -d $output_dir ]14then15    mkdir -p $output_dir16fi17 18chains_to_design="A"19 20python "${PROJECT_ROOT}/scripts/inference.py" \21        --pdb_path $path_to_PDB \22        --pdb_path_chains "$chains_to_design" \23        --out_folder $output_dir \24        --num_seq_per_target 2 \25        --sampling_temp "0.1" \26        --seed 37 \27        --batch_size 1 \28        --path_to_model_weights "${PROJECT_ROOT}/weight/vanilla_model_weights"29