nmrassign

Fortran and Python tools for assigning protein NMR data with multi-objective optimization.

Tools to help assign protein (solid-state) NMR spectra with resonance overlap and missing peaks. The project is based on the methods of Tycko et. al. [1-2] and Yang et. al. [3].

The primary motivation for the project is to ease the production of input data for the multi-objective optimization routines introduced by Yang et. al..

Install

1. Install python tools.

   python setup.py install

2. Compile Fortran tools.

   cd <project path>/fortran/nsga2/
   make

   The Makefile works well with gcc-gfortran version 6 from brew.

References

1. Tycko, R. and Hu, K. N. J. Magn. Reson. 205, 304-314 (2010).
2. Hu, K. N.; Qiang, W.; Tycko, R. J. Biomol. NMR. 50, 267-276 (2011).
3. Yang, Y.; Fritzsching, K. J.; Hong, M. J. Biomol. NMR. 57, 281-296 (2013).