test modification (9290c70e) · Commits · 钟慕尧 / deepchem

deepchem/molnet/run_benchmark.py

+3 −3

Original line number	Diff line number	Diff line
		@@ -200,12 +200,12 @@ def run_benchmark(datasets,
		for i in train_score:
		output_line = [
		dataset, str(split), mode, 'train', i,
		train_score[i][train_score[i].keys()[0]], 'valid', i,
		valid_score[i][valid_score[i].keys()[0]]
		train_score[i][list(train_score[i].keys())[0]], 'valid', i,
		valid_score[i][list(valid_score[i].keys())[0]]
		]
		if test:
		output_line.extend(
		['test', i, test_score[i][test_score[i].keys()[0]]])
		['test', i, test_score[i][list(test_score[i].keys(0))[0]]])
		output_line.extend(
		['time_for_running', time_finish_fitting - time_start_fitting])
		writer.writerow(output_line)

deepchem/molnet/tests/test_molnet.py

+10 −6

Original line number	Diff line number	Diff line
		@@ -28,14 +28,15 @@ class TestMolnet(unittest.TestCase):
		model = 'graphconvreg'
		split = 'random'
		out_path = self.current_dir
		dc.molnet.run_benchmark(datasets, model, split=split, out_path=out_path)
		dc.molnet.run_benchmark(datasets, str(model), split=split, out_path=out_path)
		with open(os.path.join(out_path, 'results.csv'), 'r') as f:
		reader = csv.reader(f)
		for lastrow in reader:
		pass
		assert lastrow[-4] == model
		assert lastrow[-5] == 'valid'
		assert lastrow[-3] > 0.75
		assert float(lastrow[-3]) > 0.75
		os.remove(os.path.join(out_path, 'results.csv'))

		def test_qm7_multitask(self):
		"""Tests molnet benchmarking on qm7 with multitask network."""
		@@ -43,14 +44,15 @@ class TestMolnet(unittest.TestCase):
		model = 'tf_regression'
		split = 'random'
		out_path = self.current_dir
		dc.molnet.run_benchmark(datasets, model, split=split, out_path=out_path)
		dc.molnet.run_benchmark(datasets, str(model), split=split, out_path=out_path)
		with open(os.path.join(out_path, 'results.csv'), 'r') as f:
		reader = csv.reader(f)
		for lastrow in reader:
		pass
		assert lastrow[-4] == model + '_ft'
		assert lastrow[-5] == 'valid'
		assert lastrow[-3] > 0.95
		assert float(lastrow[-3]) > 0.95
		os.remove(os.path.join(out_path, 'results.csv'))

		def test_tox21_multitask(self):
		"""Tests molnet benchmarking on tox21 with multitask network."""
		@@ -58,11 +60,13 @@ class TestMolnet(unittest.TestCase):
		model = 'tf'
		split = 'random'
		out_path = self.current_dir
		dc.molnet.run_benchmark(datasets, model, split=split, out_path=out_path)
		dc.molnet.run_benchmark(datasets, str(model), split=split, out_path=out_path)
		with open(os.path.join(out_path, 'results.csv'), 'r') as f:
		reader = csv.reader(f)
		for lastrow in reader:
		pass
		assert lastrow[-4] == model
		assert lastrow[-5] == 'valid'
		assert lastrow[-3] > 0.75
		assert float(lastrow[-3]) > 0.75
		os.remove(os.path.join(out_path, 'results.csv'))

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