├── .pre-commit-config.yaml ├── .ruff.toml ├── LICENSE ├── README.md ├── images ├── frag_link_example.png ├── scaff_dec_example.png └── scaff_super_example.png ├── promptsmiles ├── __init__.py ├── samplers.py └── utils.py ├── pyproject.toml └── tests ├── __init__.py ├── conftest.py ├── guacamol_train.smi.gz ├── test_samplers.py ├── test_samplers2.py ├── test_samplers3.py ├── test_scaffolds.scaff ├── test_smiles.smi └── test_utils.py /.pre-commit-config.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/compsciencelab/PromptSMILES/HEAD/.pre-commit-config.yaml -------------------------------------------------------------------------------- /.ruff.toml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/compsciencelab/PromptSMILES/HEAD/.ruff.toml -------------------------------------------------------------------------------- /LICENSE: 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