File size: 847 Bytes
d149fb1 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 | #!/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 |