├── .gitignore ├── ASKCOS_data ├── Readme.md ├── __init__.py └── read_ASKCOS_data.py ├── LICENSE ├── README.md ├── baseline ├── __init__.py ├── descriptors │ ├── __init__.py │ ├── model.py │ ├── train_baseline_ds.py │ └── train_valid_test.py └── scscore │ ├── __init__.py │ ├── model.py │ ├── train_baseline_sc.py │ └── train_valid_test.py ├── data ├── pathway_test_example.pkl ├── pathway_train_example.pkl └── pathway_valid_example.pkl ├── features ├── __init__.py ├── ds_generator.py ├── sc_generator.py ├── tree_to_ds.py ├── tree_to_fp.py └── tree_to_treeLSTM_input.py ├── pathway_extraction ├── __init__.py ├── extract.py └── patent_extraction_testing_data.pkl ├── pathway_ranker.py ├── test_treeLSTM.py ├── train_treeLSTM.py ├── trained_model └── treeLSTM256-fp2048.pt ├── tree_lstm ├── __init__.py ├── train_valid_test.py ├── treeLSTM_model.py └── tree_generator.py └── utils ├── SCscore ├── LICENSE ├── README.md ├── __init__.py ├── models │ └── full_reaxys_model_2048bool │ │ ├── model.ckpt-10654.as_numpy.json.gz │ │ ├── model.ckpt-10654.as_numpy.pickle │ │ ├── model.ckpt-10654.data-00000-of-00001 │ │ ├── model.ckpt-10654.index │ │ ├── model.ckpt-10654.meta │ │ ├── model.hist │ │ └── model.reaxys_limit10000000000.txt.summary ├── scripts │ ├── get_reaxys_data.py │ ├── get_sa_scores_interactive.py │ ├── get_uspto_50k.py │ └── make_h5_file.py ├── scscore │ ├── __init__.py │ ├── nntrain_fingerprint.py │ ├── standalone_model_numpy.py │ └── standalone_model_tf.py └── utils │ ├── SA_Score │ ├── README │ ├── UnitTestSAScore.py │ ├── __init__.py │ ├── data │ │ └── zim.100.txt │ ├── fpscores.pkl.gz │ └── sascorer.py │ ├── __init__.py │ └── nn.py ├── __init__.py ├── save_load.py ├── scheduler.py └── visualize_tree.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/moyiming1/Retrosynthesis-pathway-ranking/HEAD/.gitignore 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