Changes (d62f215b) · Commits · 钟慕尧 / deepchem

deepchem/data/tests/test_data_loader.py

+4 −4

Original line number	Diff line number	Diff line
		@@ -18,7 +18,7 @@ def test_unlabelled():
		loader.create_dataset(input_file)


		def scaffold_test_train_valid_test_split():
		def test_scaffold_test_train_valid_test_split():
		"""Test of singletask RF ECFP regression API."""
		current_dir = os.path.dirname(os.path.abspath(__file__))
		splittype = "scaffold"
		@@ -46,7 +46,7 @@ def scaffold_test_train_valid_test_split():
		assert len(test_dataset) == 1


		def scaffold_test_train_test_split():
		def test_scaffold_test_train_test_split():
		"""Test of singletask RF ECFP regression API."""
		current_dir = os.path.dirname(os.path.abspath(__file__))
		splittype = "scaffold"
		@@ -72,7 +72,7 @@ def scaffold_test_train_test_split():
		assert len(test_dataset) == 2


		def random_test_train_valid_test_split():
		def test_random_test_train_valid_test_split():
		"""Test of singletask RF ECFP regression API."""
		current_dir = os.path.dirname(os.path.abspath(__file__))
		input_transforms = []
		@@ -99,7 +99,7 @@ def random_test_train_valid_test_split():
		assert len(test_dataset) == 1


		def random_test_train_test_split():
		def test_random_test_train_test_split():
		"""Test of singletask RF ECFP regression API."""
		current_dir = os.path.dirname(os.path.abspath(__file__))
		#splittype = "random"

+7 −11

Original line number	Diff line number	Diff line
		from unittest import TestCase

		import numpy as np
		from deepchem.feat import ConvMolFeaturizer
		from deepchem.feat.mol_graphs import ConvMol
		from deepchem.molnet import load_bace_classification


		class TestConvMol(TestCase):

		def get_molecules(self):
		tasks, all_dataset, transformers = load_bace_classification(
		featurizer="Raw")
		def get_molecules():
		tasks, all_dataset, transformers = load_bace_classification(featurizer="Raw")
		return all_dataset[0].X

		def test_mol_ordering(self):
		mols = self.get_molecules()

		def test_mol_ordering():
		mols = get_molecules()
		featurizer = ConvMolFeaturizer()
		featurized_mols = featurizer.featurize(mols)
		for i in range(len(featurized_mols)):
		@@ -29,7 +25,7 @@ class TestConvMol(TestCase):
		members = conv_mol.membership[start:end]
		sorted_members = np.array(sorted(members))
		members = np.array(members)
		self.assertTrue(np.all(sorted_members == members))
		assert np.all(sorted_members == members)

		conv_mol_atom_features = conv_mol.get_atom_features()

		@@ -37,5 +33,5 @@ class TestConvMol(TestCase):
		for start, end in conv_mol.deg_slice.tolist():
		deg_features = conv_mol_atom_features[start:end]
		adj_number_array = deg_features[:, 0]
		self.assertTrue(np.all(adj_number_array == adj_number))
		assert np.all(adj_number_array == adj_number)
		adj_number += 1