├── .gitignore ├── LICENSE ├── README.md ├── aux_files └── logo.png ├── pyproject.toml ├── setup.cfg ├── src └── janus │ ├── __init__.py │ ├── crossover.py │ ├── features.py │ ├── fragment.py │ ├── janus.py │ ├── mutate.py │ ├── network.py │ └── utils.py └── tests ├── DATA ├── sample_random_smiles.txt └── sample_start_smiles.txt ├── default_params.yml └── example.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/aspuru-guzik-group/JANUS/HEAD/.gitignore -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/aspuru-guzik-group/JANUS/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 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-------------------------------------------------------------------------------- 1 | from .janus import JANUS 2 | -------------------------------------------------------------------------------- /src/janus/crossover.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/aspuru-guzik-group/JANUS/HEAD/src/janus/crossover.py -------------------------------------------------------------------------------- /src/janus/features.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/aspuru-guzik-group/JANUS/HEAD/src/janus/features.py -------------------------------------------------------------------------------- /src/janus/fragment.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/aspuru-guzik-group/JANUS/HEAD/src/janus/fragment.py 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