├── .gitignore ├── DeepSEA ├── DeepSEA │ ├── __init__.py │ ├── fit_fingerprints.py │ ├── fit_triple_loss.py │ ├── model.py │ ├── queue_substances.py │ ├── rdkit_util.py │ ├── sea.py │ └── util.py ├── README.md ├── performance_benchmarks │ ├── benchmark_data_preparation.py │ └── benchmark_data_reading.py ├── setup.py └── tests │ ├── __init__.py │ ├── test_data │ ├── substances.csv │ └── substances.tsv │ └── test_substance_to_tfrecord.py ├── README.md ├── fit_models ├── chembl_activity_160806 │ └── scripts │ │ ├── 1_prepare_data.R │ │ └── 2_fit_activity_triples_model_160808.sh ├── chembl_molecular_weight_160731 │ └── 160731_tf_chembl_smiles_molecular_weight_1.sh └── delaney_160801 │ └── 160801_tf_delaney_1.sh ├── scripts └── 1_neuralfingerprints.R ├── tensorflow └── scripts │ ├── 1_install_tensorflow.R │ └── 2_install_tensorflow_on_cluster.R └── zinc_regression ├── data ├── aggregators_protomers_160606.tsv ├── aggregators_substances_160606.tsv ├── hmdbendo_protomers_160606.tsv └── 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