:recycle: refactor (77a74ac2) · Commits · 钟慕尧 / deepchem

deepchem/dock/binding_pocket.py

+1 −1

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		@@ -90,7 +90,7 @@ class ConvexHullPocketFinder(BindingPocketFinder):

		Parameters
		----------
		scoring_model: `dc.models.Model`, optional
		scoring_model: `dc.models.Model`, optional (default None)
		If specified, use this model to prune pockets.
		pad: float, optional (default 5.0)
		The number of angstroms to pad around a binding pocket's atoms

+1 −1

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		@@ -73,7 +73,7 @@ class Docker(object):

		Parameters
		----------
		molecular_complex: Tuple[str]
		molecular_complex: Tuple[str, str]
		A representation of a molecular complex. This tuple is
		(protein_file, ligand_file).
		centroid: np.ndarray, optional (default None)

+1 −1

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		@@ -166,7 +166,7 @@ class VinaPoseGenerator(PoseGenerator):

		Parameters
		----------
		molecular_complexes: Tuple[str]
		molecular_complexes: Tuple[str, str]
		A representation of a molecular complex. This tuple is
		(protein_file, ligand_file).
		centroid: np.ndarray, optional

+3 −4

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		@@ -58,7 +58,7 @@ class Featurizer(object):

		Parameters
		----------
		datapoints: object
		datapoints: Iterable[Any]
		Any blob of data you like. Subclasss should instantiate this.
		"""
		return self.featurize(datapoints)
		@@ -68,9 +68,8 @@ class Featurizer(object):

		Parameters
		----------
		datapoint: object
		Any blob of data you like. Subclass should instantiate
		this.
		datapoint: Any
		Any blob of data you like. Subclass should instantiate this.
		"""
		raise NotImplementedError('Featurizer is not defined.')

+6 −5

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		@@ -113,6 +113,7 @@ class HyperparamOpt(object):

		Returns
		-------
		Tuple[best_model, best_hyperparams, all_scores]
		`(best_model, best_hyperparams, all_scores)` where `best_model` is
		an instance of `dc.models.Models`, `best_hyperparams` is a
		dictionary of parameters, and `all_scores` is a dictionary mapping