Loading deepchem/molnet/load_function/uspto_datasets.py +22 −8 Original line number Diff line number Diff line Loading @@ -71,17 +71,20 @@ def load_uspto( ) -> Tuple[List[str], Tuple[Dataset, ...], List[dc.trans.Transformer]]: """Load USPTO Datasets. USPTO is a dataset of over 1.8 Million organic chemical reactions extracted from US patents and patent applications. The dataset is stored in the from of src and tgt . The src contains the SMILES for the reactants and reagent in the form reactant>reagent the tgt contains the SMILES for the product SMILES. USPTO is a dataset of over 1.8 Million organic chemical reactions extracted from US patents and patent applications. The dataset is stored in the from of src and tgt . The src contains the SMILES for the reactants and reagent in the form reactant>reagent the tgt contains the SMILES for the product SMILES. Molnet provides ability to load subsets of USPTO such as 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. 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. Parameters ---------- Loading Loading @@ -118,7 +121,18 @@ def load_uspto( ``deepchem.trans.transformers.Transformer`` instances applied to dataset. ---------- .. [1] .. [1] Lowe, D.. (2017). Chemical reactions from US patents (1976-Sep2016) (Version 1). figshare. https://doi.org/10.6084/m9.figshare.5104873.v1 ([]) .. [2] Schwaller, P., Laino, T., Gaudin, T., Bolgar, P., Hunter, C. A., Bekas, C., & Lee, A. A. (2019). Molecular transformer: a model for uncertainty-calibrated chemical reaction prediction. ACS central science, 5(9), 1572-1583. .. [3] Somnath, V. R., Bunne, C., Coley, C. W., Krause, A., & Barzilay, R. (2020). Learning Graph Models for Template-Free Retrosynthesis. arXiv preprint arXiv:2006.07038. .. [4] Dai, H., Li, C., Coley, C. W., Dai, B., & Song, L. (2020). Retrosynthesis prediction with conditional graph logic network. arXiv preprint arXiv:2001.01408. """ #get test and valid lists if subset is MIT, 50K, STEREO and splitter = specified. #if subset is Full use splitter passed by the user. Loading Loading
deepchem/molnet/load_function/uspto_datasets.py +22 −8 Original line number Diff line number Diff line Loading @@ -71,17 +71,20 @@ def load_uspto( ) -> Tuple[List[str], Tuple[Dataset, ...], List[dc.trans.Transformer]]: """Load USPTO Datasets. USPTO is a dataset of over 1.8 Million organic chemical reactions extracted from US patents and patent applications. The dataset is stored in the from of src and tgt . The src contains the SMILES for the reactants and reagent in the form reactant>reagent the tgt contains the SMILES for the product SMILES. USPTO is a dataset of over 1.8 Million organic chemical reactions extracted from US patents and patent applications. The dataset is stored in the from of src and tgt . The src contains the SMILES for the reactants and reagent in the form reactant>reagent the tgt contains the SMILES for the product SMILES. Molnet provides ability to load subsets of USPTO such as 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. 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. Parameters ---------- Loading Loading @@ -118,7 +121,18 @@ def load_uspto( ``deepchem.trans.transformers.Transformer`` instances applied to dataset. ---------- .. [1] .. [1] Lowe, D.. (2017). Chemical reactions from US patents (1976-Sep2016) (Version 1). figshare. https://doi.org/10.6084/m9.figshare.5104873.v1 ([]) .. [2] Schwaller, P., Laino, T., Gaudin, T., Bolgar, P., Hunter, C. A., Bekas, C., & Lee, A. A. (2019). Molecular transformer: a model for uncertainty-calibrated chemical reaction prediction. ACS central science, 5(9), 1572-1583. .. [3] Somnath, V. R., Bunne, C., Coley, C. W., Krause, A., & Barzilay, R. (2020). Learning Graph Models for Template-Free Retrosynthesis. arXiv preprint arXiv:2006.07038. .. [4] Dai, H., Li, C., Coley, C. W., Dai, B., & Song, L. (2020). Retrosynthesis prediction with conditional graph logic network. arXiv preprint arXiv:2001.01408. """ #get test and valid lists if subset is MIT, 50K, STEREO and splitter = specified. #if subset is Full use splitter passed by the user. Loading
