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6624b0d | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 | #!/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"
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