| 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_monomers/pdbs/" | |
| output_dir="${PROJECT_ROOT}/outputs/example_7_outputs" | |
| if [ ! -d "$output_dir" ] | |
| then | |
| mkdir -p "$output_dir" | |
| fi | |
| path_for_parsed_chains=$output_dir"/parsed_pdbs.jsonl" | |
| 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/inference.py" \ | |
| --jsonl_path "$path_for_parsed_chains" \ | |
| --out_folder "$output_dir" \ | |
| --num_seq_per_target 1 \ | |
| --sampling_temp "0.1" \ | |
| --unconditional_probs_only 1 \ | |
| --seed 37 \ | |
| --batch_size 1 \ | |
| --path_to_model_weights "${PROJECT_ROOT}/weight/vanilla_model_weights" | |