Loading deepchem/data/datasets.py +2 −1 Original line number Diff line number Diff line Loading @@ -420,7 +420,8 @@ class Dataset(object): """ raise NotImplementedError() def select(self, indices: Sequence[int], select_dir: Optional[str] = None) -> "Dataset": def select(self, indices: Sequence[int], select_dir: Optional[str] = None) -> "Dataset": """Creates a new dataset from a selection of indices from self. Parameters Loading deepchem/splits/__init__.py +0 −1 Original line number Diff line number Diff line Loading @@ -20,6 +20,5 @@ from deepchem.splits.splitters import FingerprintSplitter from deepchem.splits.splitters import ButinaSplitter # other splitter from deepchem.splits.splitters import TimeSplitterPDBbind from deepchem.splits.task_splitter import merge_fold_datasets from deepchem.splits.task_splitter import TaskSplitter deepchem/splits/splitters.py +41 −4 Original line number Diff line number Diff line Loading @@ -260,6 +260,38 @@ class Splitter(object): """ raise NotImplementedError def __str__(self) -> str: """Convert self to str representation. Returns ------- str The string represents the class. Examples -------- >>> import deepchem as dc >>> str(dc.feat.RandomSplitter() 'RandomSplitter' """ return self.__class__.__name__ def __repr__(self) -> str: """Convert self to repr representation. Returns ------- str The string represents the class. Examples -------- >>> import deepchem as dc >>> dc.feat.RandomSplitter() RandomSplitter """ return self.__str__() class RandomSplitter(Splitter): """Class for doing random data splits.""" Loading Loading @@ -1426,16 +1458,21 @@ class FingerprintSplitter(Splitter): cur_distances[i] = new_dist ################################################################# # Not well supported splitters ################################################################# class TimeSplitterPDBbind(Splitter): def __init__(self, ids, year_file: Optional[str] = None): def __init__(self, ids: Sequence[int], year_file: Optional[str] = None): """ Parameters ---------- ids: .... WIP ids: Sequence[int] The PDB ids to be selected year_file: str, optional (default None) The file path of .... The filepath for the PDBBind year selection """ self.ids = ids self.year_file = year_file Loading docs/splitters.rst +0 −5 Original line number Diff line number Diff line Loading @@ -90,8 +90,3 @@ FingeprintSplitter .. autoclass:: deepchem.splits.FingerprintSplitter :members: TimeSplitterPDBbind ------------------- .. autoclass:: deepchem.splits.TimeSplitterPDBbind :members: Loading
deepchem/data/datasets.py +2 −1 Original line number Diff line number Diff line Loading @@ -420,7 +420,8 @@ class Dataset(object): """ raise NotImplementedError() def select(self, indices: Sequence[int], select_dir: Optional[str] = None) -> "Dataset": def select(self, indices: Sequence[int], select_dir: Optional[str] = None) -> "Dataset": """Creates a new dataset from a selection of indices from self. Parameters Loading
deepchem/splits/__init__.py +0 −1 Original line number Diff line number Diff line Loading @@ -20,6 +20,5 @@ from deepchem.splits.splitters import FingerprintSplitter from deepchem.splits.splitters import ButinaSplitter # other splitter from deepchem.splits.splitters import TimeSplitterPDBbind from deepchem.splits.task_splitter import merge_fold_datasets from deepchem.splits.task_splitter import TaskSplitter
deepchem/splits/splitters.py +41 −4 Original line number Diff line number Diff line Loading @@ -260,6 +260,38 @@ class Splitter(object): """ raise NotImplementedError def __str__(self) -> str: """Convert self to str representation. Returns ------- str The string represents the class. Examples -------- >>> import deepchem as dc >>> str(dc.feat.RandomSplitter() 'RandomSplitter' """ return self.__class__.__name__ def __repr__(self) -> str: """Convert self to repr representation. Returns ------- str The string represents the class. Examples -------- >>> import deepchem as dc >>> dc.feat.RandomSplitter() RandomSplitter """ return self.__str__() class RandomSplitter(Splitter): """Class for doing random data splits.""" Loading Loading @@ -1426,16 +1458,21 @@ class FingerprintSplitter(Splitter): cur_distances[i] = new_dist ################################################################# # Not well supported splitters ################################################################# class TimeSplitterPDBbind(Splitter): def __init__(self, ids, year_file: Optional[str] = None): def __init__(self, ids: Sequence[int], year_file: Optional[str] = None): """ Parameters ---------- ids: .... WIP ids: Sequence[int] The PDB ids to be selected year_file: str, optional (default None) The file path of .... The filepath for the PDBBind year selection """ self.ids = ids self.year_file = year_file Loading
docs/splitters.rst +0 −5 Original line number Diff line number Diff line Loading @@ -90,8 +90,3 @@ FingeprintSplitter .. autoclass:: deepchem.splits.FingerprintSplitter :members: TimeSplitterPDBbind ------------------- .. autoclass:: deepchem.splits.TimeSplitterPDBbind :members:
