├── README.md ├── disco ├── __init__.py ├── configs │ ├── dataset │ │ ├── drugs.yaml │ │ └── qm9.yaml │ ├── diffusion │ │ └── i2sb.yaml │ ├── experiment │ │ ├── fromrdkit-drugs.yaml │ │ └── fromrdkit-qm9.yaml │ ├── hydra │ │ └── hydra-default.yaml │ ├── main.yaml │ ├── model │ │ └── e3nn.yaml │ └── train │ │ └── train-default.yaml ├── datasets │ ├── __init__.py │ ├── dataset.py │ └── dataset_torsion.py ├── deploy.py ├── diffusions │ ├── __init__.py │ ├── i2sb.py │ └── noise_schedule.py ├── models │ ├── __init__.py │ ├── integrated.py │ ├── layers.py │ └── score_network.py ├── test.py ├── train.py └── utils │ ├── __init__.py │ ├── chem.py │ ├── common.py │ ├── evaluation.py │ ├── featurization.py │ └── geometry.py ├── env.yml ├── overview.png └── setup.py /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/DanyeongLee/DiSCO/HEAD/README.md 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