def _setup_klifs_session(local_klifs_download_path=None):
"""
Set up KLIFS session.
Parameters
----------
local_klifs_download_path : str or None
If path to local KLIFS download is given, set up local KLIFS session.
If None is given, set up remote KLIFS session.
Returns
-------
klifs_session : opencadd.databases.klifs.session.Session
Local or remote KLIFS session.
"""
if local_klifs_download_path:
klifs_session = setup_local(local_klifs_download_path)
else:
klifs_session = setup_remote()
return klifs_session
"""
Unit and regression test for kissim.encoding.FingerprintNormalized.
"""
from pathlib import Path
import pytest
import numpy as np
from opencadd.databases.klifs import setup_local
from kissim.definitions import DISTANCE_CUTOFFS, MOMENT_CUTOFFS
from kissim.encoding import Fingerprint, FingerprintNormalized
PATH_TEST_DATA = Path(__name__).parent / "kissim" / "tests" / "data"
LOCAL = setup_local(PATH_TEST_DATA / "KLIFS_download")
class TestFingerprintNormalized:
"""
Test common functionalities in the PocketBioPython and PocketDataFrame classes.
"""
@pytest.mark.parametrize(
"structure_klifs_id",
[109, 12347],
)
def test_fingerprint(self, structure_klifs_id):
"""
Test if normalized fingerprint can be generated from fingerprint.
Includes tests for the method _normalize() used in the class __init__ method.
"""
"""
Unit and regression test for the KlifsToKissimData class.
"""
from pathlib import Path
import pytest
from opencadd.databases.klifs import setup_local, setup_remote
from kissim.io import KlifsToKissimData
PATH_TEST_DATA = Path(__name__).parent / "kissim/tests/data/KLIFS_download"
# Set local and remote KLIFS session
LOCAL = setup_local(PATH_TEST_DATA)
REMOTE = setup_remote()
class TestKlifsToKissimData:
"""
Test KlifsToKissimData class.
"""
@pytest.mark.parametrize(
"structure_klifs_id, klifs_session, exists",
[
(118, LOCAL, True),
(12347, REMOTE, True),
(100000, LOCAL, False), # Invalid ID
(117, LOCAL, False), # Missing complex.pdb
(100000, REMOTE, False), # Invalid ID
],
