├── .gitignore ├── LICENSE ├── README.md ├── SMILESX ├── __init__.py ├── augm.py ├── embeddingvis.py ├── inference.py ├── interpret.py ├── main.py ├── model.py ├── token.py └── utils.py ├── SMILESX_Prediction_github.ipynb ├── SMILESX_Visualization_github.ipynb ├── _config.yml ├── images ├── Interpretation_1D_FreeSolv_SAMPL_seed_17730.png ├── Interpretation_2D_FreeSolv_SAMPL_seed_17730.png ├── Interpretation_temporal_FreeSolv_SAMPL_seed_17730.png ├── Prediction_Ex_SMILESX_paper.png ├── Table1_SMILESX_paper.png └── images.md └── validation_data ├── ESOL_delaney-processed.csv ├── FreeSolv_SAMPL.csv ├── Lipophilicity.csv └── validation_data.md /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/GLambard/SMILES-X/HEAD/.gitignore -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- 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