File size: 1,899 Bytes
4d20b62 | 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 | # Copyright 2025 ByteDance and/or its affiliates.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
# pylint: disable=C0114,C0301
import os
from pathlib import Path
if "PROTENIX_DATA_ROOT_DIR" not in os.environ:
print(f"PROTENIX_DATA_ROOT_DIR not set, will use ./release_data/ccd_cache")
main_directory = Path(__file__).resolve().parent.parent.parent
DATA_ROOT_DIR = str(main_directory / "release_data" / "ccd_cache")
else:
DATA_ROOT_DIR = os.environ["PROTENIX_DATA_ROOT_DIR"]
# Use CCD cache created by scripts/gen_ccd_cache.py priority. (without date in filename)
# See: docs/prepare_data.md
CCD_COMPONENTS_FILE_PATH = os.path.join(DATA_ROOT_DIR, "components.cif")
CCD_COMPONENTS_RDKIT_MOL_FILE_PATH = os.path.join(
DATA_ROOT_DIR, "components.cif.rdkit_mol.pkl"
)
PDB_CLUSTER_FILE_PATH = os.path.join(DATA_ROOT_DIR, "clusters-by-entity-40.txt")
if (not os.path.exists(CCD_COMPONENTS_FILE_PATH)) or (not os.path.exists(CCD_COMPONENTS_RDKIT_MOL_FILE_PATH)):
CCD_COMPONENTS_FILE_PATH = os.path.join(
DATA_ROOT_DIR, "components.v20240608.cif"
)
CCD_COMPONENTS_RDKIT_MOL_FILE_PATH = os.path.join(
DATA_ROOT_DIR, "components.v20240608.cif.rdkit_mol.pkl"
)
data_configs = {
"ccd_components_file": CCD_COMPONENTS_FILE_PATH,
"ccd_components_rdkit_mol_file": CCD_COMPONENTS_RDKIT_MOL_FILE_PATH,
"pdb_cluster_file": PDB_CLUSTER_FILE_PATH,
}
|