diff --git a/qsprpred/extra/data/descriptors/sets.py b/qsprpred/extra/data/descriptors/sets.py index 40e5afe6..72e0c321 100644 --- a/qsprpred/extra/data/descriptors/sets.py +++ b/qsprpred/extra/data/descriptors/sets.py @@ -134,13 +134,6 @@ 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" - with open(self._mold2._zipfile, "rb") as f: - content = f.read() - print(content) - # open as zip file - with zipfile.ZipFile(self._mold2._zipfile, "r") as zip_ref: - zip_ref.extractall("/tmp") 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 89fbb919..18dd573b 100644 --- a/qsprpred/extra/data/descriptors/tests.py +++ b/qsprpred/extra/data/descriptors/tests.py @@ -55,14 +55,14 @@ def setUp(self): self.dataset = self.createSmallTestDataSet(self.__class__.__name__) self.dataset.shuffle() - @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()) - self.assertTrue(self.dataset.X.any().sum() > 1) + # @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()) + # self.assertTrue(self.dataset.X.any().sum() > 1) def testPaDELDescriptors(self): """Test the PaDEL descriptor calculator.""" diff --git a/qsprpred/extra/data/utils/testing/path_mixins.py b/qsprpred/extra/data/utils/testing/path_mixins.py index 3f746081..d99e5b67 100644 --- a/qsprpred/extra/data/utils/testing/path_mixins.py +++ b/qsprpred/extra/data/utils/testing/path_mixins.py @@ -63,14 +63,14 @@ def getAllDescriptors(cls) -> list[DescriptorSet]: PaDEL(), ExtendedValenceSignature(1), ] - if platform.system() != "Darwin": - ret.append(Mold2()) - else: - # not supported on macOS - logger.warning( - "Mold2 is not supported on macOS. " - "Skipping Mold2 descriptor set in tests." - ) + # if platform.system() != "Darwin": + # ret.append(Mold2()) + # else: + # # not supported on macOS + # logger.warning( + # "Mold2 is not supported on macOS. " + # "Skipping Mold2 descriptor set in tests." + # ) return ret @classmethod