python-nmrglue - Python module for processing NMR data

nmrglue is a python module for processing NMR data.

From the upstream website,

nmrglue has the ability to read, write and convert between a number of common NMR file formats including Varian, Bruker, NMRPipe, and Sparky files. The files, which are represented in python as dictionaries of spectral parameters and Numpy array objects, can be easily examined, modified and processed as desired.


nmrglue provides a number of common functions for processing NMR data such as apodization, spectral shifting, Fourier and other transformations, baseline smoothing and flattening, and linear prediction. In addition new processing schemes can be implemented easily using the nmrglue provided functions and the multitude of numerical routines provided by the Numpy and Scipy packages.


When used in conjunction with the matplotlib (or other) python plotting library nmrglue can be used to create publication quality figures of NMR spectrum or examine data interactively.


nmrglue can be used to analysis NMR data, with routines to perform peak picking, multidimensional lineshape fitting (peak fitting), and peak integration. New analysis methods can be rapidly developed and tested in Python or by integrating Fortran and C/C++ code.


This is something I have been using for my own work and so I decided to package it for Fedora. After package review, python-nmrglue is now available for installation in rawhide, Fedora 24, Fedora 23 and EL-7.

For the F24, F23 and EL-7, the package has been submitted to testing. Both python2 and python3 versions are available.

Fedora 23

dnf --enablerepo=updates-testing install {python,python3)-nmrglue

Fedora 24


dnf --enablerepo=updates-testing install {python2,python3)-nmrglue

For EPEL, use yum.

 

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