├── .gitignore ├── AIFP ├── compress_IFP.py ├── create_IFP.py ├── create_IFP_batch.py ├── create_IFP_sdf.py ├── create_reference.py ├── create_reference_sdf.py ├── detect_interactions.py ├── dock_batch.py ├── dock_glide.py ├── get_smi_score.py ├── mae_toPdbqt.py ├── metrics_utils.py ├── model │ ├── IFP.py │ ├── obbl.py │ └── toolkits │ │ ├── PARAMETERS.py │ │ ├── common.py │ │ ├── interactions.py │ │ ├── msms │ │ ├── 1crn.pdb │ │ ├── 1crn.xyzr │ │ ├── 1crn.xyzrn │ │ ├── README │ │ ├── ReleaseNotes │ │ ├── atmtypenumbers │ │ ├── msms.1 │ │ ├── msms.html │ │ ├── msms.x86_64Linux2.2.6.1 │ │ ├── msms.x86_64Linux2.2.6.1.staticgcc │ │ ├── pdb_to_xyzr │ │ └── pdb_to_xyzrn │ │ ├── parse_conf.py │ │ ├── parse_docking_conf.py │ │ ├── pocket.py │ │ ├── spatial.py │ │ └── utils.py ├── pose_select.py ├── prepare_ddc_input_sdf.py ├── prepare_sdf_glide.py ├── pymol_test.py └── test.py ├── Dataset └── test.csv ├── LICENSE ├── README.md ├── Test ├── .requirements.txt.swp ├── Data │ ├── cdk2.pdbqt │ ├── config_ifp.txt │ ├── config_vina.txt │ └── test_results │ │ └── 1KE8_out.pdbqt ├── config_ifp.txt └── obj │ ├── refer_atoms_list.pkl │ └── refer_res_list.pkl ├── cal_smi_IFP.py ├── cal_smi_IFP_glide.py ├── check_results.py ├── clean_csv.py ├── ddc ├── .gitattributes ├── .gitignore ├── .vscode │ └── settings.json ├── DDC_output.csv ├── LICENSE ├── README.md ├── Test │ ├── vector_test.py │ └── vectorizers.py ├── datasets │ └── README.md ├── ddc_pub │ ├── __init__.py │ ├── custom_callbacks.py │ ├── ddc_v3 copy.py │ ├── ddc_v3.py │ ├── ddc_v3_unbiased.py │ ├── generators.py │ └── vectorizers.py ├── demo_cRNN.ipynb ├── demo_heteroencoder.ipynb ├── figures │ └── model.png ├── models │ └── README.md ├── setup.py └── test.py ├── generate.py ├── load_results.py ├── loss_plot.py ├── metrics.py ├── metrics_utils.py ├── pdbqt_to_sdf.py ├── processing_canonical.py ├── requirements.txt ├── results_plot.py ├── sampleSmi_analyze.py ├── smi_to_sdf.py ├── train_ddc.py └── validity_epoch.py /.gitignore: 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