| #!/usr/bin/env bash | |
| set -euo pipefail | |
| ROOT_DIR="$(cd "$(dirname "${BASH_SOURCE[0]}")/../../.." && pwd)" | |
| export PYTHONPATH="${ROOT_DIR}/model:${PYTHONPATH:-}" | |
| FASTA_DIR="${ROOT_DIR}/data/demo/monomer/fasta_dir" | |
| OUTPUT_DIR="${ROOT_DIR}/outputs/demo_monomer" | |
| PRECOMPUTED_ALIGNMENT_DIR="${ROOT_DIR}/data/demo/monomer/alignments" | |
| TEMPLATE_MMCIF_DIR="${TEMPLATE_MMCIF_DIR:-${ROOT_DIR}/data/databases/pdb_mmcif/mmcif_files}" | |
| CHECKPOINT_PATH="${CHECKPOINT_PATH:-${ROOT_DIR}/weight/openfold.pt}" | |
| python "${ROOT_DIR}/scripts/inference.py" "${FASTA_DIR}" "${TEMPLATE_MMCIF_DIR}" \ | |
| --output_dir "${OUTPUT_DIR}" \ | |
| --config_preset model_1_ptm \ | |
| --model_device "${MODEL_DEVICE:-cuda:0}" \ | |
| --data_random_seed 42 \ | |
| --use_precomputed_alignments "${PRECOMPUTED_ALIGNMENT_DIR}" \ | |
| --openfold_checkpoint_path "${CHECKPOINT_PATH}" \ | |
| --skip_relaxation |