├── README.md ├── final_phase └── final_extraction.py ├── license.txt ├── phase_1 ├── Extracting_morgan.py ├── Extracting_smiles.py ├── molecular_file_count_updated.py ├── sampling.py └── sanity_check.py ├── phase_2-3 ├── Extract_labels.py ├── ML │ ├── DDCallbacks.py │ ├── DDMetrics.py │ ├── DDModel.py │ ├── DDModelExceptions.py │ ├── Models.py │ ├── Parser.py │ ├── Tokenizer.py │ └── lasso_regularizer.py ├── Prediction_morgan_1024.py ├── activation_script.sh ├── hyperparameter_result_evaluation.py ├── progressive_docking.py ├── simple_job_models.py └── simple_job_predictions.py └── utilities └── Morgan_fing.py /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jamesgleave/Deep-Docking-NonAutomated/HEAD/README.md -------------------------------------------------------------------------------- /final_phase/final_extraction.py: -------------------------------------------------------------------------------- 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