from qsprpred.data import MoleculeTable
from qsprpred.data.sources.papyrus import Papyrus
from qsprpred.utils.testing.base import QSPRTestCase
from qsprpred.utils.testing.path_mixins import DataSetsPathMixIn
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class PapyrusSourceTest(DataSetsPathMixIn, QSPRTestCase):
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def setUp(self):
super().setUp()
self.setUpPaths()
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def test_papyrus_source(self):
data_dir = self.generatedDataPath
acc_keys = [
"P29274", # A2A
] # Adenosine receptor A2A (https://www.uniprot.org/uniprotkb/P29274/entry)
dataset_name = "A2A_LIGANDS" # name of the file to be generated
quality = "high" # choose minimum quality from {"high", "medium", "low"}
papyrus_version = "05.6" # Papyrus database version
papyrus = Papyrus(
data_dir=data_dir,
stereo=False,
version=papyrus_version,
plus_only=True,
)
dataset = papyrus.getData(dataset_name, acc_keys, quality, use_existing=True)
self.assertTrue(isinstance(dataset, MoleculeTable))
self.assertTrue(len(dataset) > 0)