├── .gitignore ├── AUTHORS ├── LICENSE ├── MANIFEST.in ├── README.md ├── docs ├── Makefile ├── _static │ ├── QM9_sample.csv │ ├── estimate.png │ ├── estimated_features.png │ ├── feature_estimation.png │ ├── framework.png │ ├── generated_molecule_summary.png │ ├── image_in_dataframe.png │ ├── model_summary.png │ ├── mol_distribution.png │ ├── molecules.png │ └── molgx_flow.png ├── conf.py ├── index.rst ├── intro.rst ├── make.bat ├── reference.rst ├── release.rst └── tutorial.rst ├── example ├── jupyter_notebook │ └── MolGX_tutorial.ipynb └── sample_data │ ├── QM9_partial_500.csv │ └── QM9_sample.csv ├── requirements.txt ├── setup.cfg ├── setup.py └── src └── molgx ├── ChemGenerator ├── ChemGraph.py ├── ChemGraphFragment.py ├── ChemGraphGen.py ├── ChemGraphGenPath.py ├── ChemGraphLabeling.py ├── ChemGraphResource.py ├── ChemGraphUtil.py ├── ChemRingGen.py └── __init__.py ├── DataBox.py ├── FeatureEstimation.py ├── FeatureExtraction.py ├── Generation.py ├── Molecule.py ├── Prediction.py 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