├── .gitignore ├── Dockerfile ├── README.md ├── confgen ├── __init__.py ├── e2c │ ├── __init__.py │ └── dataset.py ├── model │ ├── __init__.py │ ├── conv.py │ └── gnn.py ├── molecule │ ├── __init__.py │ ├── features.py │ ├── graph.py │ └── gt.py └── utils │ ├── __init__.py │ ├── psi4_utils.py │ └── utils.py ├── evaluate.py ├── run_training.sh ├── setup.py └── train.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/DirectMolecularConfGen/DMCG/HEAD/.gitignore -------------------------------------------------------------------------------- /Dockerfile: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/DirectMolecularConfGen/DMCG/HEAD/Dockerfile -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 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