├── .gitignore ├── LICENSE ├── README.md ├── analysis ├── README.md ├── __init__.py ├── route_clusters.py ├── route_quality.py └── tests │ ├── __init__.py │ ├── data │ ├── ref-routes.json │ └── routes.json │ └── tests_scripts.py ├── assets └── logo.png ├── data ├── README.md └── download_data.py ├── env.yml ├── publication ├── README.md ├── aizynth_n1_stock.txt ├── aizynth_n5_stock.txt ├── aizynthfinder_config_dfpn_n1.yml ├── aizynthfinder_config_dfpn_n5.yml ├── aizynthfinder_config_mcts_n1.yml ├── aizynthfinder_config_mcts_n5.yml ├── aizynthfinder_config_retro_n1.yml ├── aizynthfinder_config_retro_n5.yml ├── extract_trees.py ├── retrostar_value_model.pickle └── torch2np_vm_model.py └── setup ├── README.md ├── __init__.py ├── analyze_routes.py ├── external ├── LICENSE ├── __init__.py └── pathway_extraction.py ├── extract_routes.py ├── extract_training_data.py ├── extract_uspto_data.py ├── find_non_overlaps.py └── select_routes.py /.gitignore: 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