├── DGLmodels.py ├── Deepchem_compare_ ├── Readme.md ├── delaney_MPNN.py └── lipo_MPNN.py ├── Ensemble_wat.py ├── OP.py ├── README.md ├── SAMPN_git.png ├── __pycache__ ├── DGLmodels.cpython-36.pyc ├── cv.cpython-36.pyc ├── features.cpython-36.pyc ├── mpn.cpython-36.pyc ├── nn_utils.cpython-36.pyc ├── parsing.cpython-36.pyc ├── scaler.cpython-36.pyc └── utils.cpython-36.pyc ├── chemutils.py ├── cv.py ├── data_RE2 ├── LogP_moleculenet.csv ├── no_null.csv ├── ol_logP.csv ├── ol_wat.csv ├── tmp │ ├── 3032wat_logP.csvAll_cols.csv_seed3032_0_test │ ├── 3032wat_logP.csvAll_cols.csv_seed3032_0_train │ ├── 3032wat_logP.csvAll_cols.csv_seed3032_0_trainScaled │ ├── 3032wat_logP.csvAll_cols.csv_seed3032_0_val │ ├── 3032wat_logP.csvAll_cols.csv_seed3032_1_test │ ├── 3032wat_logP.csvAll_cols.csv_seed3032_1_train │ ├── 3032wat_logP.csvAll_cols.csv_seed3032_1_trainScaled │ ├── 3032wat_logP.csvAll_cols.csv_seed3032_1_val │ ├── 3032wat_logP.csvAll_cols.csv_seed3032_2_test │ ├── 3032wat_logP.csvAll_cols.csv_seed3032_2_train │ ├── 3032wat_logP.csvAll_cols.csv_seed3032_2_trainScaled │ ├── 3032wat_logP.csvAll_cols.csv_seed3032_2_val │ ├── 3032wat_logP.csvAll_cols.csv_seed3032_3_test │ ├── 3032wat_logP.csvAll_cols.csv_seed3032_3_train │ ├── 3032wat_logP.csvAll_cols.csv_seed3032_3_trainScaled │ ├── 3032wat_logP.csvAll_cols.csv_seed3032_3_val │ ├── 3032wat_logP.csvAll_cols.csv_seed3032_4_test │ ├── 3032wat_logP.csvAll_cols.csv_seed3032_4_train │ ├── 3032wat_logP.csvAll_cols.csv_seed3032_4_trainScaled │ ├── 3032wat_logP.csvAll_cols.csv_seed3032_4_val │ ├── 3032wat_logP.csvAll_cols.csv_seed3032_5_test │ ├── 3032wat_logP.csvAll_cols.csv_seed3032_5_train │ ├── 3032wat_logP.csvAll_cols.csv_seed3032_5_trainScaled │ ├── 3032wat_logP.csvAll_cols.csv_seed3032_5_val │ ├── 3032wat_logP.csvAll_cols.csv_seed3032_6_test │ ├── 3032wat_logP.csvAll_cols.csv_seed3032_6_train │ ├── 3032wat_logP.csvAll_cols.csv_seed3032_6_trainScaled │ ├── 3032wat_logP.csvAll_cols.csv_seed3032_6_val │ ├── 3032wat_logP.csvAll_cols.csv_seed3032_7_test │ ├── 3032wat_logP.csvAll_cols.csv_seed3032_7_train │ ├── 3032wat_logP.csvAll_cols.csv_seed3032_7_trainScaled │ ├── 3032wat_logP.csvAll_cols.csv_seed3032_7_val │ ├── 3032wat_logP.csvAll_cols.csv_seed3032_8_test │ ├── 3032wat_logP.csvAll_cols.csv_seed3032_8_train │ ├── 3032wat_logP.csvAll_cols.csv_seed3032_8_trainScaled │ ├── 3032wat_logP.csvAll_cols.csv_seed3032_8_val │ ├── 3032wat_logP.csvAll_cols.csv_seed3032_9_test │ ├── 3032wat_logP.csvAll_cols.csv_seed3032_9_train │ ├── 3032wat_logP.csvAll_cols.csv_seed3032_9_trainScaled │ └── 3032wat_logP.csvAll_cols.csv_seed3032_9_val ├── wat_logP.csvAll_cols.csv └── water_solubilityOCD.csv ├── dglmol.py ├── features.py ├── go_repeat.sh ├── image └── Graphical abstract.png ├── mpn.py ├── nn_utils.py ├── ol_wat2.py ├── parsing.py ├── reg_log.py ├── reg_wat.py ├── reg_waterSolLogP.py ├── save_test ├── fold_0 │ └── model_0 │ │ ├── model0.pt │ │ ├── wat_logP.csvAll_cols.csv_seed3032_model.pt │ │ ├── water_solubilityOCD.csv_seed11353_model.pt │ │ ├── water_solubilityOCD.csv_seed1255_model.pt │ │ └── water_solubilityOCD.csv_seed3032_model.pt ├── predsLogFoldth0_water_solubilityOCD.csv_seed3032 ├── quiet.log └── verbose.log ├── scaffold.py ├── scaler.py ├── sol_logp.py ├── test.py ├── utils.py ├── viz_logp.py ├── viz_wat.py └── viz_watLogp.py /DGLmodels.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tbwxmu/SAMPN/HEAD/DGLmodels.py -------------------------------------------------------------------------------- /Deepchem_compare_/Readme.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/tbwxmu/SAMPN/HEAD/Deepchem_compare_/Readme.md -------------------------------------------------------------------------------- /Deepchem_compare_/delaney_MPNN.py: -------------------------------------------------------------------------------- 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