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 ],