scripts/test_inference.sh

#!/bin/bash

set -e

SCRIPT_DIR="$(cd "$(dirname "${BASH_SOURCE[0]}")" && pwd)"
PROJECT_ROOT="$(cd "${SCRIPT_DIR}/.." && pwd)"
ONESCIENCE_ROOT="${ONESCIENCE_ROOT:-$(cd "${PROJECT_ROOT}/.." && pwd)}"
export PYTHONPATH="${PROJECT_ROOT}/model:${ONESCIENCE_ROOT}/src:${PYTHONPATH:-}"

path_to_PDB="${PROJECT_ROOT}/data/inputs/PDB_monomers/pdbs/5L33.pdb"
output_dir="${PROJECT_ROOT}/outputs/test_inference"

if [ ! -d $output_dir ]
then
    mkdir -p $output_dir
fi

chains_to_design="A"

python "${PROJECT_ROOT}/scripts/inference.py" \
        --pdb_path $path_to_PDB \
        --pdb_path_chains "$chains_to_design" \
        --out_folder $output_dir \
        --num_seq_per_target 2 \
        --sampling_temp "0.1" \
        --seed 37 \
        --batch_size 1 \
        --path_to_model_weights "${PROJECT_ROOT}/weight/vanilla_model_weights"