├── .gitignore ├── LICENSE ├── LICENSE.md ├── README.md ├── data ├── evaluation_labels.smi ├── selfies.vocab ├── tokenizers │ ├── tokenizer_vocab_100.json │ ├── tokenizer_vocab_200.json │ ├── tokenizer_vocab_2000.json │ ├── tokenizer_vocab_20000.json │ └── tokenizer_vocab_500.json └── training_labels.smi ├── environment.yaml ├── molecule.png ├── outputs ├── 1e5finetune-predictions.txt ├── 1e5finetune-results.txt ├── 3e5finetune-predictions.txt ├── 3e5finetune-results.txt ├── 5e5base-predictions.txt ├── 5e5base-results.txt ├── 5e5finetune-predictions.txt ├── 5e5finetune-results.txt ├── metrics_random.txt ├── pyosra-predictions.txt └── pyosra-results.txt ├── scripts ├── download_and_prep_data.sh └── run.sh ├── src ├── TransformerEXP.ipynb ├── __pycache__ │ ├── decoders.cpython-37.pyc │ ├── encoders.cpython-37.pyc │ └── utils.cpython-37.pyc ├── data_gen │ ├── create_images_from_smiles.py │ ├── get_selfies_alphabet.py │ ├── get_stats_caption_len.py │ ├── make_canonical.py │ ├── mol2smi.py │ ├── process_data.py │ ├── smi2selfies.py │ └── train_tokenizer.py ├── evaluate.py ├── get_eval_stats_for_random.py ├── rnn_based │ ├── decoders.py │ ├── encoders.py │ ├── predict.py │ ├── train.py │ └── utils.py ├── run_pyosra.py ├── spelling.txt ├── superatom.txt ├── tmp.png └── transformer_based │ ├── caption.py │ ├── dataset.py │ ├── decoder.py │ ├── encoder.py │ ├── main.py │ ├── molecule.png │ ├── process_data.py │ └── utils.py ├── test.png ├── test_smi.txt └── tmp.png /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/spacemanidol/Image2Smiles/HEAD/.gitignore -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/spacemanidol/Image2Smiles/HEAD/LICENSE -------------------------------------------------------------------------------- /LICENSE.md: 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