├── .idea ├── DrugEx.iml ├── csv-plugin.xml ├── inspectionProfiles │ └── profiles_settings.xml ├── misc.xml ├── modules.xml ├── vcs.xml └── workspace.xml ├── LICENSE ├── README.md ├── data ├── voc_graph.txt └── voc_smiles.txt ├── dataset.py ├── designer.py ├── environ.py ├── figures ├── fig_1.png ├── fig_2.png ├── fig_3.png └── logo.png ├── models ├── __init__.py ├── attention.py ├── classifier.py ├── explorer.py ├── generator.py └── transform │ ├── __init__.py │ ├── attn.py │ ├── gpt2graph.py │ ├── gpt2smiles.py │ ├── layer.py │ └── vanilla.py ├── plot.py ├── train_graph.py ├── train_smiles.py └── utils ├── __init__.py ├── fingerprints.py ├── fpscores.pkl.gz ├── metric.py ├── modifier.py ├── nsgaii.py ├── objective.py ├── optim.py ├── sascorer.py ├── threadpool.py └── vocab.py /.idea/DrugEx.iml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/XuhanLiu/DrugEx/HEAD/.idea/DrugEx.iml 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