pyParaTools

For exploring paramagnetic observables using theoretical models.

Copyright (C) 2010-2014 Mitchell J Stanton-Cook

---

I am no longer actively working on this project. Pull request will be appreciated and accepted

---

Author: Mitchell J Stanton-Cook

Start Date: 01/10

Links: http://comp-bio.anu.edu.au/mscook/PPT/

Contact: m.stantoncook@gmail.com

Note: you can cite the pyParaTools code using:

An alternative citation is:

M. Stanton-Cook, X.-C. Su, G. Otting, T. Huber, http://compbio.anu.edu.au/mscook/PPT/

Code from pyParaTools has been in incorporated into Xplor-NIH as of version 2.32.

Summary

pyParaTools is a python module developed to work with paramagnetic nuclear magnetic (NMR) observables in a more friendly manner.

The current version supports Pseudocontact shifts (PCS) Paramagnetic Relaxation enhancement and Residual Dipolar Couplings.

pyParaTools provides a datastore for such assigned experimental data. It can be used to calculate the expected experimentally determined values from known/assumed parameters. It can be used to determine parameters using non-linear least square fitting. Additional functions include data exploration and utilities.

pyParaTools is easily extended. We ask that all modifications to pyParaTools respect the licensing conditions. We would also like to hear how pyParaTools has been used/modified.

Requirements

You'll need to install (via pip, yum apt-get):

• bio.pdb,
• Numpy, and
• Scipy

References

Please see:

1) Bertini I, Luchinat C, Parigi G (2002) Magnetic susceptibility in
paramagnetic NMR. Prog NMR Spectrosc 40:249–273

2) Schmitz C, Stanton-Cook MJ, Su XC, Otting G, Huber T (2008)
Numbat: an interactive software tool for fitting Δχ-tensors
to molecular coordinates using pseudocontact shifts.
J Biomol NMR 41:179–189

3) Valafar H, Prestegard JH (2004) REDCAT: a residual dipolar coupling analysis
tool. J Magn Reson 167:228–241

4) Banci L, Bertini I, Cavallaro G, Giachetti A, Luchinat C, Parigi G (2004)
Paramagnetism-based restraints for Xplor-NIH. J Biomol NMR 28:249–261

licensing

pyParaTools is liscenced under the Educational Community License, Version 2.0 (ECL-2.0)

pyParaTools - For exploring paramagnetic observables using theoretical models pyParaTools Copyright (C) 2010-2014 Mitchell J Stanton-Cook

pyParaTools comes with ABSOLUTELY NO WARRANTY; for details read LICENCE.txt This is free software, and you are welcome to redistribute it under certain conditions; read LICENCE.txt for details.