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Spherical harmonic shape descriptors for molecular isosurfaces

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hstools

This repository contains a set of tools for spherical harmonic transforms and the description of isosurface/surface properties. This library is available under the conditions of the GPLv3 (see LICENSE).

Installation should simply be a matter of:

pip install git+https://github.com/peterspackman/hstools

Note that this is experimental software, and as such may require more effort/understanding to use. While I aim to make the library as user-friendly as I can, it's a work in progress.

Additional information

This software can optionally make use of the shtns library, which I recommend using. If you do so, please additionally cite this paper:

@article {shtns,
  author = {Schaeffer, Nathanael},
  title = {Efficient spherical harmonic transforms aimed at
  pseudospectral numerical simulations},
  journal = {Geochemistry, Geophysics, Geosystems},
  doi = {10.1002/ggge.20071},
  volume = {14}, number = {3}, pages = {751--758},
  year = {2013},
}

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