This software package implements the COMPASS algorithm for the identification of the best structures from a set of models by numerical comparison with unassigned NMR data.

The paper describing this method: http://dx.doi.org/10.1016/j.str.2015.07.019

Experimental Protein Structure Verification by Scoring with a Single, Unassigned NMR Spectrum

by

Joseph M. Courtney, Qing Ye, Anna E. Nesbitt, Ming Tang, Marcus D. Tuttle, Eric D. Watt, Kristin M. Nuzzio, Lindsay J. Sperling, Gemma Comellas, Joseph R. Peterson, James H. Morrissey, Chad M. Rienstra

This package requires:

• numpy
• SHIFTX2
• MODELLER
• Rosetta version >= 3.4

git clone https://github.com/josephcourtney/compass.git

cd compass

python setup.py build

sudo python setup.py install