fix url typo (9f9a2ed6) · Commits · 钟慕尧 / deepchem

deepchem/molnet/load_function/uspto_datasets.py

+39 −16

Original line number	Diff line number	Diff line
		@@ -4,11 +4,10 @@ Loads synthetic reaction datasets from USPTO.
		This file contains loaders for synthetic reaction datasets from the US Patenent Office. http://nextmovesoftware.com/blog/2014/02/27/unleashing-over-a-million-reactions-into-the-wild/.
		"""
		import os
		import csv
		import logging
		import deepchem
		import numpy as np
		from deepchem.data import DiskDataset
		from deepchem.data import Dataset
		from deepchem.molnet.load_function.molnet_loader import _MolnetLoader
		from typing import List, Optional, Tuple, Union
		import deepchem as dc
		@@ -34,9 +33,11 @@ class _USPTOLoader(_MolnetLoader):
		self.sep_reagent = sep_reagent
		self.name = 'USPTO_' + subset

		def create_dataset(self) -> DiskDataset:
		def create_dataset(self) -> Tuple[Dataset, ...]:
		#####INCOMPLETE/INCORRECT: I don'd think this is the right way to bypass the splitter!
		if self.subset not in ['MIT', 'STEREO']:
		raise ValueError("Valid Subset names are MIT and STEREO.")

		if self.subset == 'MIT':
		train_file = os.path.join(self.data_dir, USPTO_MIT_TRAIN)
		test_file = os.path.join(self.data_dir, USPTO_MIT_TEST)
		@@ -51,12 +52,33 @@ class _USPTOLoader(_MolnetLoader):

		logger.info("Downloading test file...")
		dc.utils.data_utils.download_url(
		url=USPTO_MIT_TRAIN, dest_dir=self.data_dir)
		url=USPTO_MIT_TEST, dest_dir=self.data_dir)
		logger.info("Test file download complete.")

		logger.info("Downloading validation file...")
		dc.utils.data_utils.download_url(
		url=USPTO_MIT_TRAIN, dest_dir=self.data_dir)
		url=USPTO_MIT_VALID, dest_dir=self.data_dir)
		logger.info("Validation file download complete.")
		if self.subset == 'STEREO':
		train_file = os.path.join(self.data_dir, USPTO_STEREO_TRAIN)
		test_file = os.path.join(self.data_dir, USPTO_STEREO_TEST)
		valid_file = os.path.join(self.data_dir, USPTO_STEREO_VALID)

		if not os.path.exists(train_file):

		logger.info("Downloading training file...")
		dc.utils.data_utils.download_url(
		url=USPTO_STEREO_TRAIN, dest_dir=self.data_dir)
		logger.info("Training file download complete.")

		logger.info("Downloading test file...")
		dc.utils.data_utils.download_url(
		url=USPTO_STEREO_TEST, dest_dir=self.data_dir)
		logger.info("Test file download complete.")

		logger.info("Downloading validation file...")
		dc.utils.data_utils.download_url(
		url=USPTO_STEREO_VALID, dest_dir=self.data_dir)
		logger.info("Validation file download complete.")

		loader = dc.data.CSVLoader(
		@@ -70,7 +92,8 @@ class _USPTOLoader(_MolnetLoader):
		valid_file = loader.create_dataset(valid_file, shard_size=8192)
		logger.info("Loading successful!")

		return train_file, test_file, valid_file
		#need to figure out how to return the train, test and valid files!
		return (train_file, test_file, valid_file)


		def load_uspto(
		@@ -83,7 +106,7 @@ def load_uspto(
		subset: str = "MIT",
		sep_reagent: bool = True,
		**kwargs
		) -> Tuple[List[str], Tuple[DiskDataset, ...], List[dc.trans.Transformer]]:
		) -> Tuple[List[str], Tuple[Dataset, ...], List[dc.trans.Transformer]]:

		loader = _USPTOLoader(
		featurizer,

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