Merge pull request #500 from XericZephyr/molnet_bm_load (6fc867b4) · Commits · 钟慕尧 / deepchem

deepchem/molnet/load_function/hopv_datasets.py

+3 −3

Original line number	Diff line number	Diff line
		@@ -32,14 +32,14 @@ def load_hopv(featurizer='ECFP', split='index'):
		'J_SC', 'fill_factor'
		]
		if featurizer == 'ECFP':
		featurizer_func = deepchem.feat.CircularFingerprint(size=1024)
		featurizer = deepchem.feat.CircularFingerprint(size=1024)
		elif featurizer == 'GraphConv':
		featurizer_func = deepchem.feat.ConvMolFeaturizer()
		featurizer = deepchem.feat.ConvMolFeaturizer()
		elif featurizer == 'Raw':
		featurizer = deepchem.feat.RawFeaturizer()

		loader = deepchem.data.CSVLoader(
		tasks=hopv_tasks, smiles_field="smiles", featurizer=featurizer_func)
		tasks=hopv_tasks, smiles_field="smiles", featurizer=featurizer)
		dataset = loader.featurize(dataset_file, shard_size=8192)

		# Initialize transformers

deepchem/molnet/run_benchmark.py

+17 −9

Original line number	Diff line number	Diff line
		@@ -223,22 +223,30 @@ def load_dataset(dataset, featurizer, split='random'):
		choice of splitter function, None = using the default splitter
		"""
		dataset_loading_functions = {
		'tox21': deepchem.molnet.load_tox21,
		'bace_c': deepchem.molnet.load_bace_classification,
		'bace_r': deepchem.molnet.load_bace_regression,
		'bbbp': deepchem.molnet.load_bbbp,
		'chembl': deepchem.molnet.load_chembl,
		'clearance': deepchem.molnet.load_clearance,
		'clintox': deepchem.molnet.load_clintox,
		'delaney': deepchem.molnet.load_delaney,
		'hiv': deepchem.molnet.load_hiv,
		'hopv': deepchem.molnet.load_hopv,
		'kaggle': deepchem.molnet.load_kaggle,
		'lipo': deepchem.molnet.load_lipo,
		'muv': deepchem.molnet.load_muv,
		'pcba': deepchem.molnet.load_pcba,
		'nci': deepchem.molnet.load_nci,
		'sider': deepchem.molnet.load_sider,
		'toxcast': deepchem.molnet.load_toxcast,
		'kaggle': deepchem.molnet.load_kaggle,
		'delaney': deepchem.molnet.load_delaney,
		'pcba': deepchem.molnet.load_pcba,
		'pdbbind': deepchem.molnet.load_pdbbind_grid,
		'chembl': deepchem.molnet.load_chembl,
		'ppb': deepchem.molnet.load_ppb,
		'qm7': deepchem.molnet.load_qm7_from_mat,
		'qm7b': deepchem.molnet.load_qm7b_from_mat,
		'qm8': deepchem.molnet.load_qm8,
		'qm9': deepchem.molnet.load_qm9,
		'sampl': deepchem.molnet.load_sampl,
		'clintox': deepchem.molnet.load_clintox,
		'hiv': deepchem.molnet.load_hiv
		'sider': deepchem.molnet.load_sider,
		'tox21': deepchem.molnet.load_tox21,
		'toxcast': deepchem.molnet.load_toxcast
		}
		print('-------------------------------------')
		print('Loading dataset: %s' % dataset)

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