The code and database for Graph Neural Network (GNN) of organic cage shape persistency and the explainability of the GNN.
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filtered_all_smi.csv contains information of the cages in this study.
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GNN_Train/ holds the code to build and train the GNN models.
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Integrated_Gradient/ holds the calculation of integrated gradients to explain the prediction of GNNs.
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trained_models/ holds the models trained in this study.
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database/ holds the code to process the database to graph fingerprints.
Detailed information can be found in the info.txt files under each folder.