├── .gitignore ├── LICENSE ├── README.md ├── dockerfile ├── Dockerfile └── entrypoint.sh ├── examples.ipynb ├── img └── abstract.png ├── mx_mg ├── __init__.py ├── builders.py ├── data │ ├── __init__.py │ ├── conditionals.py │ ├── data_struct.py │ ├── dataloaders.py │ ├── datasets.py │ ├── samplers.py │ └── utils.py └── models │ ├── __init__.py │ ├── functions.py │ ├── modules.py │ └── networks.py ├── rdkit_contrib ├── __init__.py ├── fpscores.pkl.gz ├── qed.py └── sascorer.py └── train.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kevinid/molecule_generator/HEAD/.gitignore -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kevinid/molecule_generator/HEAD/LICENSE -------------------------------------------------------------------------------- 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