├── .gitignore ├── LICENSE ├── README.md ├── args_parse.py ├── configs ├── GOODHIV │ ├── base.yaml │ ├── scaffold │ │ ├── base.yaml │ │ ├── concept │ │ │ ├── ERM.yaml │ │ │ └── base.yaml │ │ └── covariate │ │ │ ├── ERM.yaml │ │ │ └── base.yaml │ └── size │ │ ├── base.yaml │ │ ├── concept │ │ ├── ERM.yaml │ │ └── base.yaml │ │ └── covariate │ │ ├── ERM.yaml │ │ └── base.yaml ├── GOODPCBA │ ├── base.yaml │ ├── scaffold │ │ ├── base.yaml │ │ ├── concept │ │ │ ├── ERM.yaml │ │ │ └── base.yaml │ │ └── covariate │ │ │ ├── ERM.yaml │ │ │ └── base.yaml │ └── size │ │ ├── base.yaml │ │ ├── concept │ │ ├── ERM.yaml │ │ └── base.yaml │ │ └── covariate │ │ ├── ERM.yaml │ │ └── base.yaml ├── GOODZINC │ ├── base.yaml │ ├── scaffold │ │ ├── base.yaml │ │ ├── concept │ │ │ ├── ERM.yaml │ │ │ └── base.yaml │ │ └── covariate │ │ │ ├── ERM.yaml │ │ │ └── base.yaml │ └── size │ │ ├── base.yaml │ │ ├── concept │ │ ├── ERM.yaml │ │ └── base.yaml │ │ └── covariate │ │ ├── ERM.yaml │ │ └── base.yaml └── base.yaml ├── dataset ├── __init__.py ├── drugdataset.py └── smiles2graph.py ├── eval.py ├── exputils.py ├── models ├── __init__.py ├── gnnconv.py └── model.py ├── resources └── framework.png └── run.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HICAI-ZJU/iMoLD/HEAD/.gitignore -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HICAI-ZJU/iMoLD/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HICAI-ZJU/iMoLD/HEAD/README.md -------------------------------------------------------------------------------- /args_parse.py: 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