├── LICENSE ├── README.md ├── Sfcnn ├── Sfcnn_2013_test_re.csv ├── Sfcnn_2016_test.csv ├── core_affinity_2016.csv ├── evaluation_astex.csv ├── evaluation_astex_0.csv ├── evaluation_docking_2013.csv ├── evaluation_docking_2016.csv ├── set1_complex.csv ├── set1_kd.csv ├── set2_complex.csv └── set2_kd.csv ├── data.py ├── paf ├── paf_2013.csv ├── set1_complex.csv └── set2_complex.csv ├── predict.py ├── scripts ├── 1a28_grid.pkl ├── 1a28_heatmap.pkl ├── cnn2_f1.csv ├── cnnprerms4_95new2_22.log ├── csar.ipynb ├── evaluation.ipynb ├── grad-cam_loss_predict.ipynb └── maya.py ├── test ├── 1a30_decoys.mol2 ├── 1a30_ligand.mol2 ├── 1a30_protein.pdb ├── output1 ├── output2 ├── predict.py ├── test1.py ├── test2.py ├── test_casf2016.py └── weights_22_112-0.0083.h5 ├── training.py └── weights_22_112-0.0083.h5 /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bioinfocqupt/Sfcnn/HEAD/LICENSE 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