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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 30 31 32 33 | #!/bin/bash
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:${PYTHONPATH:-}"
folder_with_pdbs="${PROJECT_ROOT}/data/inputs/PDB_complexes/pdbs/"
output_dir="${PROJECT_ROOT}/outputs/example_2_outputs"
if [ ! -d "$output_dir" ]
then
mkdir -p "$output_dir"
fi
path_for_parsed_chains=$output_dir"/parsed_pdbs.jsonl"
path_for_assigned_chains=$output_dir"/assigned_pdbs.jsonl"
chains_to_design="A B"
python "${PROJECT_ROOT}/scripts/helper_scripts/parse_multiple_chains.py" --input_path="$folder_with_pdbs" --output_path="$path_for_parsed_chains"
python "${PROJECT_ROOT}/scripts/helper_scripts/assign_fixed_chains.py" --input_path="$path_for_parsed_chains" --output_path="$path_for_assigned_chains" --chain_list "$chains_to_design"
python "${PROJECT_ROOT}/scripts/inference.py" \
--jsonl_path "$path_for_parsed_chains" \
--chain_id_jsonl "$path_for_assigned_chains" \
--out_folder "$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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