diff --git a/qsprpred/extra/data/descriptors/sets.py b/qsprpred/extra/data/descriptors/sets.py index d66102b1..68a1df67 100644 --- a/qsprpred/extra/data/descriptors/sets.py +++ b/qsprpred/extra/data/descriptors/sets.py @@ -132,6 +132,7 @@ def __init__(self, descs: list[str] | None = None): super().__init__() self._descs = descs self._mold2 = Mold2_calculator() + assert os.path.exists(self._mold2._zipfile), "Mold2 binary not found" self._defaultDescs = self._mold2.calculate( [Chem.MolFromSmiles("C")], show_banner=False ).columns.tolist() diff --git a/qsprpred/extra/data/descriptors/tests.py b/qsprpred/extra/data/descriptors/tests.py index d5c8c445..89fbb919 100644 --- a/qsprpred/extra/data/descriptors/tests.py +++ b/qsprpred/extra/data/descriptors/tests.py @@ -58,6 +58,7 @@ def setUp(self): @skipIf(platform.system() == "Darwin", "Mold2 not supported on Mac OS") def testMold2(self): """Test the Mold2 descriptor calculator.""" + self.dataset.nJobs = 1 self.dataset.addDescriptors([Mold2()]) self.assertEqual(self.dataset.X.shape, (len(self.dataset), 777)) self.assertTrue(self.dataset.X.any().any())