├── LICENSE ├── README.md ├── __init__.py ├── api_for_multistep.py ├── data ├── LeavingGroup.py ├── USPTO50K │ ├── .keep │ ├── processed │ │ └── .keep │ └── raw │ │ ├── test.csv │ │ ├── train.csv │ │ └── valid.csv ├── USPTO_MIT │ └── raw │ │ └── .keep ├── USPTO_full │ ├── .keep │ └── raw │ │ └── merge_split_train_files.py ├── __init__.py ├── data_utils.py ├── datamodule.py ├── datasets.py └── multi-setp │ └── retro_data │ └── dataset │ └── .keep ├── entry.py ├── explainability.jpg ├── framework.png ├── model ├── Embeddings.py ├── LearningRate.py ├── LeavingGroupList.py ├── Losses.py ├── Modules.py ├── RetroAGT.py ├── __init__.py └── util.py ├── model_saved └── .keep ├── reranking_and_explaining.py ├── retro_star ├── LICENSE ├── README.md ├── environment.yml ├── example.py ├── retro_star │ ├── __init__.py │ ├── alg │ │ ├── __init__.py │ │ ├── mol_node.py │ │ ├── mol_tree.py │ │ ├── molstar.py │ │ ├── reaction_node.py │ │ └── syn_route.py │ ├── api.py │ ├── common │ │ ├── __init__.py │ │ ├── parse_args.py │ │ ├── prepare_utils.py │ │ └── smiles_to_fp.py │ ├── data_loader │ │ ├── __init__.py │ │ └── value_data_loader.py │ ├── model │ │ ├── __init__.py │ │ └── value_mlp.py │ ├── packages │ │ ├── mlp_retrosyn │ │ │ ├── mlp_retrosyn │ │ │ │ ├── __init__.py │ │ │ │ ├── data │ │ │ │ │ └── toy │ │ │ │ │ │ └── sample.csv │ │ │ │ ├── extract_template.py │ │ │ │ ├── mlp_inference.py │ │ │ │ ├── mlp_policies.py │ │ │ │ ├── mlp_train.py │ │ │ │ └── scripts │ │ │ │ │ ├── run_extract_templates.sh │ │ │ │ │ ├── run_mlp_inference.sh │ │ │ │ │ └── run_mlp_train.sh │ │ │ └── setup.py │ │ └── rdchiral │ │ │ ├── LICENSE │ │ │ ├── README.md │ │ │ ├── rdchiral │ │ │ ├── __init__.py │ │ │ ├── backup │ │ │ │ ├── __init__.py │ │ │ │ ├── bonds.py │ │ │ │ ├── chiral.py │ │ │ │ ├── clean.py │ │ │ │ ├── initialization.py │ │ │ │ ├── main.py │ │ │ │ ├── template_extractor.py │ │ │ │ └── utils.py │ │ │ ├── bonds.py │ │ │ ├── chiral.py │ │ │ ├── clean.py │ │ │ ├── initialization.py │ │ │ ├── main.py │ │ │ ├── old │ │ │ │ ├── __init__.py │ │ │ │ ├── chiral.py │ │ │ │ ├── clean.py │ │ │ │ ├── initialization.py │ │ │ │ ├── main.py │ │ │ │ ├── template_extractor.py │ │ │ │ └── utils.py │ │ │ ├── template_extractor.py │ │ │ ├── test │ │ │ │ ├── __init__.py │ │ │ │ └── test_smiles_from_50k_uspto.txt │ │ │ └── utils.py │ │ │ ├── setup.py │ │ │ ├── templates │ │ │ ├── README.md │ │ │ ├── clean_and_extract_uspto.py │ │ │ ├── example_template_extractions_bad.json │ │ │ └── example_template_extractions_good.json │ │ │ └── test │ │ │ ├── test_rdchiral.py │ │ │ └── test_rdchiral_cases.json │ ├── retro_plan.py │ ├── train.py │ ├── trainer │ │ ├── __init__.py │ │ └── trainer.py │ └── utils │ │ ├── __init__.py │ │ └── logger.py └── setup.py └── scripts ├── test_for_uspto50k.sh ├── test_for_uspto50k_rxn_type_unknown.sh ├── train_for_ustpto.sh └── train_for_ustpto_rxn_type_unknown.sh /LICENSE: -------------------------------------------------------------------------------- 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