├── .gitignore ├── DeepCE ├── data │ ├── drugs_smiles.csv │ ├── gene_vector.csv │ ├── signature_dev.csv │ ├── signature_test.csv │ └── signature_train.csv ├── main_deepce.py ├── main_drug_repurposing.py ├── models │ ├── __init__.py │ ├── deepce.py │ ├── drug_gene_attention.py │ ├── graph_degree_conv.py │ ├── loss_utils.py │ ├── ltr_loss.py │ ├── multi_head_attention.py │ ├── neural_fingerprint.py │ └── positionwide_feedforward.py └── utils │ ├── __init__.py │ ├── data_utils.py │ ├── datareader.py │ ├── metric.py │ ├── molecule_utils.py │ └── molecules.py ├── README.md ├── docs ├── fig1-update.png └── fig2.png └── script ├── covid_drug_repurposing.sh ├── get_gene_expression_data.sh └── train_deepce.sh /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/pth1993/DeepCE/HEAD/.gitignore -------------------------------------------------------------------------------- /DeepCE/data/drugs_smiles.csv: 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