:bug: fix import error (b2fadcf2) · Commits · 钟慕尧 / deepchem

deepchem/molnet/load_function/molnet_loader.py

+36 −30

Original line number	Diff line number	Diff line
		@@ -46,6 +46,42 @@ class TransformerGenerator(object):
		return name


		featurizers = {
		'graphconv': dc.feat.ConvMolFeaturizer(),
		'weave': dc.feat.WeaveFeaturizer(),
		}

		try:
		featurizers['ecfp'] = dc.feat.CircularFingerprint(size=1024)
		featurizers['raw'] = dc.feat.RawFeaturizer()
		featurizers['smiles2img'] = dc.feat.SmilesToImage(img_size=80, img_spec='std')
		featurizers['onehot'] = dc.feat.OneHotFeaturizer()
		except:
		pass

		splitters = {
		'index': dc.splits.IndexSplitter(),
		'random': dc.splits.RandomSplitter(),
		'scaffold': dc.splits.ScaffoldSplitter(),
		'butina': dc.splits.ButinaSplitter(),
		'task': dc.splits.TaskSplitter(),
		'stratified': dc.splits.RandomStratifiedSplitter()
		}

		transformers = {
		'balancing':
		TransformerGenerator(dc.trans.BalancingTransformer),
		'normalization':
		TransformerGenerator(dc.trans.NormalizationTransformer, transform_y=True),
		'minmax':
		TransformerGenerator(dc.trans.MinMaxTransformer, transform_y=True),
		'clipping':
		TransformerGenerator(dc.trans.ClippingTransformer, transform_y=True),
		'log':
		TransformerGenerator(dc.trans.LogTransformer, transform_y=True)
		}


		class _MolnetLoader(object):
		"""The class provides common functionality used by many molnet loader functions.
		It is an abstract class. Subclasses implement loading of particular datasets.
		@@ -79,36 +115,6 @@ class _MolnetLoader(object):
		save_dir: str
		a directory to save the dataset in
		"""
		featurizers = {
		'ecfp': dc.feat.CircularFingerprint(size=1024),
		'graphconv': dc.feat.ConvMolFeaturizer(),
		'weave': dc.feat.WeaveFeaturizer(),
		'raw': dc.feat.RawFeaturizer(),
		'smiles2img': dc.feat.SmilesToImage(img_size=80, img_spec='std')
		}

		splitters = {
		'index': dc.splits.IndexSplitter(),
		'random': dc.splits.RandomSplitter(),
		'scaffold': dc.splits.ScaffoldSplitter(),
		'butina': dc.splits.ButinaSplitter(),
		'task': dc.splits.TaskSplitter(),
		'stratified': dc.splits.RandomStratifiedSplitter()
		}

		transformers = {
		'balancing':
		TransformerGenerator(dc.trans.BalancingTransformer),
		'normalization':
		TransformerGenerator(dc.trans.NormalizationTransformer, transform_y=True),
		'minmax':
		TransformerGenerator(dc.trans.MinMaxTransformer, transform_y=True),
		'clipping':
		TransformerGenerator(dc.trans.ClippingTransformer, transform_y=True),
		'log':
		TransformerGenerator(dc.trans.LogTransformer, transform_y=True)
		}

		if 'split' in kwargs:
		splitter = kwargs['split']
		logger.warning("'split' is deprecated. Use 'splitter' instead.")

deepchem/molnet/load_function/zinc15_datasets.py

+1 −1

Original line number	Diff line number	Diff line
		@@ -54,7 +54,7 @@ class _Zinc15Loader(_MolnetLoader):


		def load_zinc15(
		featurizer: Union[dc.feat.Featurizer, str] = dc.feat.OneHotFeaturizer(),
		featurizer: Union[dc.feat.Featurizer, str] = 'OneHot',
		splitter: Union[dc.splits.Splitter, str, None] = 'random',
		transformers: List[Union[TransformerGenerator, str]] = ['normalization'],
		reload: bool = True,

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