├── .flake8 ├── .gitignore ├── CHANGELOG.md ├── LICENSE ├── README.md ├── docs ├── Makefile ├── make.bat ├── make.sh └── source │ ├── PySMILESUtils.svg │ ├── conf.py │ └── index.rst ├── environment.yml ├── examples ├── data │ ├── data.hdf5 │ └── pande_dataset.pickle ├── examples_augmenter.py ├── examples_data.py ├── examples_tokenizer.py ├── examples_training.py └── transformer.py ├── pysmilesutils ├── __init__.py ├── analyze.py ├── augment.py ├── datautils.py └── tokenize.py ├── setup.py └── tests ├── README.md ├── __init__.py ├── multi_char_atoms.txt ├── test_augmenter.py ├── test_collater.py ├── test_dataloader.py ├── test_dataset.py ├── test_pickle ├── 0.pickle ├── 1.pickle ├── 2.pickle └── 3.pickle ├── test_sampler.py ├── test_smiles.smi └── test_tokenizer.py /.flake8: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/MolecularAI/pysmilesutils/HEAD/.flake8 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