├── README.md ├── application ├── GeoGNN_model.pth ├── Multi_column_prediction.py ├── column_descriptor.npy └── readme ├── code ├── Collect_dataset.py ├── Convert_name_to_smile.py ├── Multi_column_prediction.py ├── Single_column_prediction.py ├── compound_tools.py ├── data_process.py └── readme ├── dataset ├── AD3_charity_0823.csv ├── ADH_charity_0606.csv ├── AD_charity_0823.csv ├── All_column_charity.csv ├── Column_info.xlsx ├── IA_charity_0823.csv ├── IC_charity_0823.csv ├── ODH_charity_0616.csv ├── bad_AD.npy ├── bad_AD3.npy ├── bad_IA.npy ├── bad_IC.npy ├── bad_all_column.npy └── readme └── utils ├── column_descriptor.npy └── readme /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/woshixuhao/Retention-Time-Prediction-for-Chromatographic-Enantioseparation/HEAD/README.md -------------------------------------------------------------------------------- /application/GeoGNN_model.pth: 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