README.md

Welcome to pyAUSAXS, the perhaps fastest Python tool for evaluating the scattering intensity of biological samples and crystals. pyAUSAXS is a Python wrapper around AUSAXS, the high-performance C++ backend, offering easy access to most of its features.

Who is this for?

pyAUSAXS offers highly efficient calculation of the expected scattering intensity of your structures. These calculations include form factors, and hydration shell & excluded volume modeling. Calculations without these solvent effects are also possible, if only the pure Debye calculation is of interest. For a full overview of how it works, see the AUSAXS article: 10.1107/S160057672500562X.

Installation

To install, simply run:

pip install pyausaxs

and you are good to go!

Usage

Proper documentation is currently being written. For now, please refer to the runnable examples here.

Contributing

Are you encountering problems, have feedback or suggestions, or are you considering contributing to the project? Please check out the contributor guidelines.

Citation

If you use pyAUSAXS in published work, please cite the following paper: Small-angle X-ray scattering profile calculation for high-resolution models of biomacromolecules
(doi: 10.1107/S160057672500562X)

This project is licenced under the GNU Lesser General Public Licence v3.0.