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:${PYTHONPATH:-}"7 8folder_with_pdbs="${PROJECT_ROOT}/data/inputs/PDB_monomers/pdbs/"9 10output_dir="${PROJECT_ROOT}/outputs/example_1_outputs"11if [ ! -d "$output_dir" ]12then13    mkdir -p "$output_dir"14fi15 16path_for_parsed_chains=$output_dir"/parsed_pdbs.jsonl"17 18python "${PROJECT_ROOT}/scripts/helper_scripts/parse_multiple_chains.py" --input_path="$folder_with_pdbs" --output_path="$path_for_parsed_chains"19 20python "${PROJECT_ROOT}/scripts/inference.py" \21        --jsonl_path "$path_for_parsed_chains" \22        --out_folder "$output_dir" \23        --num_seq_per_target 2 \24        --sampling_temp "0.1" \25        --seed 37 \26        --batch_size 1 \27        --path_to_model_weights "${PROJECT_ROOT}/weight/vanilla_model_weights"28