├── .gitignore ├── Datasets ├── N_O_test_lbl.zip ├── N_O_train_lbl.zip ├── N_minus_O_test_lbl.zip ├── N_minus_O_train_lbl.zip ├── N_test_lbl.zip ├── N_train_lbl.zip ├── amide_class_test_lbl.zip ├── amide_class_train_lbl.zip ├── amide_test_lbl.zip ├── amide_train_lbl.zip ├── pharmacophore_test.zip ├── pharmacophore_train.zip └── readme.txt ├── LICENSE ├── README.md ├── example_notebook.ipynb ├── example_notebook_data ├── N_contrib_per_atom_dc.txt ├── N_minus_O_contrib_per_atom_dc.txt ├── N_minus_O_train_lbl_small.sdf └── N_train_lbl_small.sdf ├── metrics.py └── utils.py /.gitignore: -------------------------------------------------------------------------------- 1 | contribution_files -------------------------------------------------------------------------------- /Datasets/N_O_test_lbl.zip: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ci-lab-cz/ibenchmark/HEAD/Datasets/N_O_test_lbl.zip 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