├── .flake8 ├── .gitignore ├── LICENSE ├── README.md ├── molbert ├── __init__.py ├── apps │ ├── __init__.py │ ├── args.py │ ├── base.py │ ├── finetune.py │ └── smiles.py ├── datasets │ ├── __init__.py │ ├── base.py │ ├── dataloading.py │ ├── finetune.py │ └── smiles.py ├── models │ ├── __init__.py │ ├── base.py │ ├── finetune.py │ └── smiles.py ├── py.typed ├── tasks │ ├── __init__.py │ ├── heads.py │ └── tasks.py ├── tests │ ├── test_apps.py │ ├── test_data.smi │ ├── test_data_regression.csv │ ├── test_datasets.py │ ├── test_finetune_model.py │ ├── test_smiles_model.py │ ├── test_tasks.py │ ├── test_utils.py │ └── utils.py └── utils │ ├── __init__.py │ ├── chembench_utils.py │ ├── data │ ├── elements.txt │ └── physchem_distributions.json │ ├── featurizer │ ├── __init__.py │ ├── molbert_featurizer.py │ └── molfeaturizer.py │ └── lm_utils.py ├── mypy.ini ├── scripts ├── featurize.py ├── run_finetuning.py └── run_qsar_test_molbert.py └── setup.py /.flake8: 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