├── .gitignore ├── LICENSE ├── README.md ├── __init__.py ├── assets ├── example.png ├── example1.png ├── example2.png └── model.png ├── evaluate.py ├── molscribe ├── __init__.py ├── augment.py ├── chemistry.py ├── constants.py ├── dataset.py ├── evaluate.py ├── indigo │ ├── __init__.py │ ├── bingo.py │ ├── inchi.py │ ├── lib │ │ └── Linux │ │ │ └── x64 │ │ │ ├── libbingo.so │ │ │ ├── libindigo-inchi.so │ │ │ ├── libindigo-renderer.so │ │ │ └── libindigo.so │ └── renderer.py ├── inference │ ├── __init__.py │ ├── beam_search.py │ ├── decode_strategy.py │ └── greedy_search.py ├── interface.py ├── loss.py ├── model.py ├── tokenizer.py ├── transformer │ ├── __init__.py │ ├── decoder.py │ ├── embedding.py │ └── swin_transformer.py ├── utils.py └── vocab │ ├── vocab_chars.json │ └── vocab_uspto.json ├── notebook ├── analyze_prediction.ipynb └── predict.ipynb ├── predict.py ├── requirements.txt ├── scripts ├── eval_uspto_joint_chartok.sh ├── eval_uspto_joint_chartok_1m680k.sh ├── 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