├── .gitignore ├── CODEOWNERS ├── LICENSE ├── README.md ├── datasets ├── dataset_all.csv ├── dataset_multi.csv ├── dataset_single.csv ├── download_pdb.txt ├── ligands_to_pdb.csv ├── make_files │ ├── 1.txt │ ├── 2.txt │ ├── 3.txt │ ├── 4.txt │ ├── 5.txt │ ├── 6.txt │ ├── download_pdb.py │ ├── generate_datasets.py │ └── raw │ │ ├── 1.txt │ │ ├── 2.txt │ │ ├── 3.txt │ │ ├── 4.txt │ │ ├── 5.txt │ │ └── 6.txt ├── partition_single.csv ├── partition_single_red.csv └── pdb_to_ligands.csv ├── enzynet ├── __init__.py ├── constants.py ├── indicators.py ├── keras_utils.py ├── models.py ├── pdb.py ├── real_time.py ├── tools.py ├── tools_test.py ├── visualization.py ├── volume.py ├── volume_test.py └── weights.py ├── files ├── PDB │ └── 1a0b.pdb ├── miscellaneous │ ├── header_charge.png │ ├── header_hydropathy.png │ ├── header_voxel.png │ └── illustration.png └── precomputed │ ├── 1a0b_charge_p0_scalingTrue.npy │ ├── 1a0b_charge_p5_scalingTrue.npy │ ├── 1a0b_coords_p0.npy │ ├── 1a0b_coords_p5.npy │ 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