├── MGA.png ├── README.md ├── data ├── Hepatotoxicity.bin ├── Hepatotoxicity.csv ├── Hepatotoxicity_group.csv ├── Urinary_tract_toxicity.bin ├── Urinary_tract_toxicity.csv ├── Urinary_tract_toxicity_group.csv └── toxicity.csv ├── experiment ├── RGCN.py ├── Toxicity_MGA.py ├── Transfer_RGCN.py ├── XGBoost_ECFP4_classification.py ├── XGBoost_ECFP4_regression.py ├── XGBoost_Graph_feats_classification.py ├── XGBoost_Graph_feats_regression.py ├── XGBoost_MACCS_classification.py ├── XGBoost_MACCS_regression.py ├── XGBoost_RDK_classification.py ├── XGBoost_RDK_regression.py └── build_graph_dataset.py ├── interpretation ├── Ames Mutagenicity │ ├── Ames_interpret - Jupyter Notebook.html │ └── Ames_interpret - Jupyter Notebook_files │ │ ├── MathJax.js.下载 │ │ ├── bootstrap-tour.min.css │ │ ├── codemirror.css │ │ ├── contents.js.下载 │ │ ├── custom.css │ │ ├── custom.js.下载 │ │ ├── encoding.js.下载 │ │ ├── extension.js.下载 │ │ ├── index.html │ │ ├── index.js.下载 │ │ ├── jquery-ui.min.css │ │ ├── jquery.typeahead.min.css │ │ ├── logo-64x64.png │ │ ├── logo.png │ │ ├── main.min.js.下载 │ │ ├── override.css │ │ ├── promise.min.js.下载 │ │ ├── react-dom.production.min.js.下载 │ │ ├── react.production.min.js.下载 │ │ ├── require.js.下载 │ │ ├── saved_resource.html │ │ └── style.min.css ├── Ames_interpret.ipynb ├── LD50 │ ├── LD50_interpret - Jupyter Notebook.html │ └── LD50_interpret - Jupyter Notebook_files │ │ ├── MathJax.js.下载 │ │ ├── bootstrap-tour.min.css │ │ ├── codemirror.css │ │ ├── contents.js.下载 │ │ ├── custom.css │ │ ├── custom.js.下载 │ │ ├── encoding.js.下载 │ │ ├── extension.js.下载 │ │ ├── index.html │ │ ├── index.js.下载 │ │ ├── jquery-ui.min.css │ │ ├── jquery.typeahead.min.css │ │ ├── logo-64x64.png │ │ ├── logo.png │ │ ├── main.min.js.下载 │ │ ├── override.css │ │ ├── promise.min.js.下载 │ │ ├── react-dom.production.min.js.下载 │ │ ├── react.production.min.js.下载 │ │ ├── require.js.下载 │ │ ├── saved_resource.html │ │ └── style.min.css ├── LD50_interpret.ipynb └── data for interpretation │ ├── Acute oral toxicity (LD50)_test_for_interpretation.csv │ └── Ames Mutagenicity_test_for_interpretation.csv ├── model ├── .idea │ ├── inspectionProfiles │ │ └── profiles_settings.xml │ ├── misc.xml │ ├── model.iml │ ├── modules.xml │ └── workspace.xml └── toxicity_early_stop.pth └── utils ├── MY_GNN.py ├── __init__.py ├── build_dataset.py └── weight_visualization.py /MGA.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wzxxxx/MGA/HEAD/MGA.png -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wzxxxx/MGA/HEAD/README.md -------------------------------------------------------------------------------- /data/Hepatotoxicity.bin: -------------------------------------------------------------------------------- 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