├── .gitignore ├── LICENSE.txt ├── README.md ├── data ├── ampc │ ├── off.tar.gz │ └── pqr.tar.gz └── codebooks │ └── example.npy ├── molsg ├── __init__.py ├── bagoffeatures.py ├── covariance.py ├── laplacemesh.py ├── localgeometry.py └── utils.py └── scripts ├── __init__.py ├── bagoffeatures_descriptor_screen.py ├── compute_WKS_descriptor.py ├── compute_bagoffeatures_descriptor.py ├── compute_codebook.py ├── compute_covariance_descriptor.py ├── compute_spectrum.py ├── covariance_descriptor_screen.py ├── plot_surface_values.py └── process_meshes.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/SheffieldChemoinformatics/molsg/HEAD/.gitignore -------------------------------------------------------------------------------- /LICENSE.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/SheffieldChemoinformatics/molsg/HEAD/LICENSE.txt 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