Merge pull request #2255 from nd-02110114/fix-docs-build-0 (4d48b577) · Commits · 钟慕尧 / deepchem

deepchem/molnet/load_function/molnet_loader.py

+21 −3

Original line number	Diff line number	Diff line
		@@ -47,13 +47,31 @@ class TransformerGenerator(object):


		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')
		}

		# some featurizers require soft dependencies to instantiate
		try:
		featurizers['ecfp'] = dc.feat.CircularFingerprint(size=1024)
		except ImportError:
		pass

		try:
		featurizers['raw'] = dc.feat.RawFeaturizer()
		except ImportError:
		pass

		try:
		featurizers['smiles2img'] = dc.feat.SmilesToImage(img_size=80, img_spec='std')
		except ImportError:
		pass

		try:
		featurizers['onehot'] = dc.feat.OneHotFeaturizer()
		except ImportError:
		pass

		splitters = {
		'index': dc.splits.IndexSplitter(),
		'random': dc.splits.RandomSplitter(),

+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,