Revert ":bug: fix bug" (0e9b9b73) · Commits · 钟慕尧 / deepchem

deepchem/molnet/init.py

+1 −1

Original line number	Diff line number	Diff line
		@@ -37,7 +37,7 @@ from deepchem.molnet.load_function.material_datasets.load_perovskite import load
		from deepchem.molnet.load_function.material_datasets.load_mp_formation_energy import load_mp_formation_energy
		from deepchem.molnet.load_function.material_datasets.load_mp_metallicity import load_mp_metallicity

		from deepchem.molnet.load_function.molnet_loader import TransformerGenerator, _MolnetLoader
		from deepchem.molnet.load_function.molnet_loader import featurizers, splitters, transformers, TransformerGenerator, _MolnetLoader

		from deepchem.molnet.dnasim import simulate_motif_density_localization
		from deepchem.molnet.dnasim import simulate_motif_counting

deepchem/molnet/load_function/molnet_loader.py

+31 −30

Original line number	Diff line number	Diff line
		@@ -46,6 +46,37 @@ class TransformerGenerator(object):
		return name


		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)
		}


		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 +110,6 @@ 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.")

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