Skip to main content

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.

 

Comments

Popular posts from this blog

gparted 0.28.1

A new version of gparted was released recently and I have updated the Fedora package to the latest version - 0.28.1.

This version brings a rather exciting (at least, to me) update - ability to copy and resize already open LUKS filesystems.

For full details, see gparted release notes of both 0.28.0 and 0.28.1

0.28.0 - release notes (0.28.0)

0.28.1 - release notes (0.28.1)


This update is, at the moment, only pushed for Fedora 25. I will test this and submit an update for EPEL-7 in the next few days.


Obligatory screenshots -




































spyder 3 for Fedora

Spyder 3 was released sometime back and the latest version 3.1.0 was released yesterday. I have working on updating Spyder to 3.x for sometime now. Towards this effort, I got the following packages reviewed and included in Fedora - 
python-QtPypython-QtAwesomepython-flitpython-entrypointspython-nbconvertpython-entrypointspython-pickleshare
In addition to this, the package python-ipykernel had to be reviewed. This was completed sometime towards the end of last year.
Now that all the packages are available (in different forms), I have put together a COPR repo where spyder 3.1.0 package resides. I would like to get these packages tested before I submit it as a big update to Fedora 25.
COPR repo is here - nonamedotc/spyder3 - COPR repo
Of course, this repo can be directly enabled from a terminal -
dnf copr enable nonamedotc/spyder3
To install spyder along with ipython console from this repo, do

dnf install python{2,3}-{spyder,ipython}

Note: ipython package provided by this repo is version 5.…

Beautiful themes for Fedora

Ever since Fedora 24 was released, I have been looking at new themes for use with Xfce that are not completely broken with GTK 3.20. I have tried several themes and since several of them had to be compiled (not copy/paste to ~/.themes), I have packaged those I have tried so far.
Here are the links to koji builds - 
Arc

Arc theme github page

Arc theme koji build

Arc red

Arc Red theme github page

Arc Red koji build

Adapta

Adapta theme github page

Adapta theme koji build


Please email me if there are any theme requests and/or issues with these packages. Alternatively, leave comments on this page.