missing butina splitter (e0abdebc) · Commits · 钟慕尧 / deepchem

examples/benchmark.py

+1 −1

Original line number	Diff line number	Diff line
		@@ -121,7 +121,7 @@ def benchmark_loading_datasets(hyper_parameters,
		if split in ['year']:
		if not dataset in ['chembl']:
		return
		elif not split in [None, 'index', 'random', 'scaffold']:
		elif not split in [None, 'index', 'random', 'scaffold', 'butina']:
		raise ValueError('Splitter function not supported')

		loading_functions = {

+0 −9

Original line number	Diff line number	Diff line
		@@ -25,18 +25,9 @@ metric = dc.metrics.Metric(dc.metrics.roc_auc_score, np.mean)
		transformers = [dc.trans.IRVTransformer(K, len(tox21_tasks), train_dataset)]

		for transformer in transformers:
		print("start")
		time1 = time.time()
		train_dataset = transformer.transform(train_dataset)
		time2 = time.time()
		print("time")
		print(time2 - time1)
		valid_dataset = transformer.transform(valid_dataset)
		time3 = time.time()
		print("start")
		print(time3 - time2)
		test_dataset = transformer.transform(test_dataset)
		print("end")

		model = dc.models.TensorflowMultiTaskIRVClassifier(
		len(tox21_tasks),