Loading deepchem/molnet/load_function/uspto_datasets.py +16 −8 Original line number Diff line number Diff line Loading @@ -78,13 +78,19 @@ def load_uspto( reactant>reagent. The tgt contains the SMILES of the product molecules. Molnet provides ability to load subsets of the USPTO dataset namely MIT, STEREO and 50K. The MIT dataset contains around 480k reactions The STEREO dataset contains around 1 Million Reactions. The 50K dataset contatins 50,000 reactions with an additional label indicating the class of reaction to which it belongs. The loader uses the specified splitter to use the same splits as used by Schwaller and Coley. Custom splitters could also be used. There is also a toggle to load the dataset with the reagents separated or mixed. STEREO and 50K. The MIT dataset contains around 479K reactions, curated by jin et al. The STEREO dataset contains around 1 Million Reactions, it does not have duplicates and the reactions include stereochemical information. The 50K dataset contatins 50,000 reactions and is the benchmark for retrosynthesis predictions. The reactions are additionally classified into 10 reaction classes. The canonicalized version of the dataset used by the loader is the same as that used by somnath et. al. The loader uses the SpecifiedSplitter to use the same splits as specified by Schwaller and Coley. Custom splitters could also be used. There is also a toggle to load the dataset with the reagents separated or mixed. This alters the entries in src by replacing the '>' with '.', effectively loading them as a unified SMILES string. Parameters ---------- Loading @@ -109,6 +115,8 @@ def load_uspto( a directory to save the dataset in subset : str (default 'MIT') Subset of dataset to download. 'FULL', 'MIT', 'STEREO', and '50K' are supported. sep_reagent : bool (default True) Toggle to load dataset with reactants and reagents separated or mixed. Returns ------- Loading Loading
deepchem/molnet/load_function/uspto_datasets.py +16 −8 Original line number Diff line number Diff line Loading @@ -78,13 +78,19 @@ def load_uspto( reactant>reagent. The tgt contains the SMILES of the product molecules. Molnet provides ability to load subsets of the USPTO dataset namely MIT, STEREO and 50K. The MIT dataset contains around 480k reactions The STEREO dataset contains around 1 Million Reactions. The 50K dataset contatins 50,000 reactions with an additional label indicating the class of reaction to which it belongs. The loader uses the specified splitter to use the same splits as used by Schwaller and Coley. Custom splitters could also be used. There is also a toggle to load the dataset with the reagents separated or mixed. STEREO and 50K. The MIT dataset contains around 479K reactions, curated by jin et al. The STEREO dataset contains around 1 Million Reactions, it does not have duplicates and the reactions include stereochemical information. The 50K dataset contatins 50,000 reactions and is the benchmark for retrosynthesis predictions. The reactions are additionally classified into 10 reaction classes. The canonicalized version of the dataset used by the loader is the same as that used by somnath et. al. The loader uses the SpecifiedSplitter to use the same splits as specified by Schwaller and Coley. Custom splitters could also be used. There is also a toggle to load the dataset with the reagents separated or mixed. This alters the entries in src by replacing the '>' with '.', effectively loading them as a unified SMILES string. Parameters ---------- Loading @@ -109,6 +115,8 @@ def load_uspto( a directory to save the dataset in subset : str (default 'MIT') Subset of dataset to download. 'FULL', 'MIT', 'STEREO', and '50K' are supported. sep_reagent : bool (default True) Toggle to load dataset with reactants and reagents separated or mixed. Returns ------- Loading
