diff --git a/docs/reference/datasets/generation/reaction.md b/docs/reference/datasets/generation/reaction.md new file mode 100644 index 0000000000..e69de29bb2 diff --git a/mkdocs.yml b/mkdocs.yml index a6caba68fe..7d05fba257 100644 --- a/mkdocs.yml +++ b/mkdocs.yml @@ -44,6 +44,7 @@ nav: - "Protein": - "Protein sequence": "reference/datasets/generation/protein/protein-sequence.md" - "Protein structure": "reference/datasets/generation/protein/protein-structure.md" + - "Reaction": "reference/datasets/generation/reaction.md" - "Retrosynthesis": "reference/datasets/generation/retrosynthesis.md" - "Prediction": - "Antibody affinity": "reference/datasets/prediction/antibody-affinity.md" diff --git a/src/beignet/datasets/__init__.py b/src/beignet/datasets/__init__.py index 8cdc402fc2..5d92fafc43 100644 --- a/src/beignet/datasets/__init__.py +++ b/src/beignet/datasets/__init__.py @@ -79,6 +79,7 @@ from ._uniref50_dataset import UniRef50Dataset from ._uniref90_dataset import UniRef90Dataset from ._uniref100_dataset import UniRef100Dataset +from ._uspto_dataset import USPTODataset from ._uspto_reaction_product_dataset import USPTOReactionProductDataset from ._veith_cytochrome_p450_1a2_inhibition_dataset import ( VeithCytochromeP4501A2InhibitionDataset, @@ -163,6 +164,7 @@ "ToxCastDataset", "TrEMBLDataset", "TrajectoryDataset", + "USPTODataset", "USPTOReactionProductDataset", "UniProtDataset", "UniRef100Dataset", diff --git a/src/beignet/datasets/_uspto_dataset.py b/src/beignet/datasets/_uspto_dataset.py new file mode 100644 index 0000000000..4970ab0cbc --- /dev/null +++ b/src/beignet/datasets/_uspto_dataset.py @@ -0,0 +1,44 @@ +from pathlib import Path +from typing import Callable + +from beignet.transforms import Transform + +from ._tdc_dataset import TDCDataset + + +class USPTODataset(TDCDataset): + def __init__( + self, + root: str | Path, + *, + download: bool = False, + transform: Callable | Transform | None = None, + target_transform: Callable | Transform | None = None, + ): + r""" + Parameters + ---------- + root : str | Path + Root directory of dataset. + + download: bool + If `True`, downloads the dataset to the root directory. If dataset + already exists, it is not redownloaded. Default, `False`. + + transform : Callable | Transform | None + Transforms the input. + + target_transform : Callable | Transform | None + Transforms the target. + """ + super().__init__( + root=root, + download=download, + identifier=0, + suffix="", + checksum="", + x_keys=[""], + y_keys=[""], + transform=transform, + target_transform=target_transform, + )