Summary
Nmrglue has the ability to read, write and convert between a number of NMR file formats including Agilent/Varian, Bruker, NMRPipe, Sparky, SIMPSON, Rowland NMR Toolkit files. The files, which are represented in Python as dictionaries of spectral parameters and NumPy ndarray objects, can be easily examined, modified and processed as desired. Nmrglue provides a number of functions for processing NMR data such as apodization, spectral shifting, Fourier and other transformations, baseline smoothing and flattening, and linear prediction modeling and extrapolation. 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.
Versions
v0.9 :: 0 :: gentoo
- Modified
- License
- BSD
- Keywords
- ~amd64 ~amd64-linux ~x86 ~x86-linux
- USE flags
- doc test
USE flags
General
- doc
- Add extra documentation (API, Javadoc, etc). It is recommended to enable per package instead of globally
- test
- Enable dependencies and/or preparations necessary to run tests (usually controlled by FEATURES=test but can be toggled independently)
python_targets
- python3_10
- Build with Python 3.10
- python3_11
- Build with Python 3.11
Dependencies
dev-python / matplotlib : Pure python plotting library with matlab like syntax
dev-python / numpy : Fast array and numerical python library
dev-python / scipy : Scientific algorithms library for Python
Runtime Dependencies
dev-lang / python : An interpreted, interactive, object-oriented programming language
dev-python / matplotlib : Pure python plotting library with matlab like syntax
dev-python / numpy : Fast array and numerical python library
dev-python / scipy : Scientific algorithms library for Python
Bugs
- 878725
- sci-chemistry/nmrglue: still depends on dev-python/nose
Change logs
- Repository mirror & CI · gentoo
Merge updates from master - Sam James · gentoo
sci-chemistry/nmrglue: drop 0.7
Signed-off-by: Sam James <sam@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Andrew Ammerlaan · gentoo
sci-chemistry/nmrglue: enable py3.11
Signed-off-by: Andrew Ammerlaan <andrewammerlaan@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Michał Górny · gentoo
Rename dev-python/{sphinx_rtd_theme → sphinx-rtd-theme}
Signed-off-by: Michał Górny <mgorny@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - David Seifert · gentoo
*/*: remove py3.8 from PYTHON_COMPAT
Signed-off-by: David Seifert <soap@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Andrew Ammerlaan · gentoo
sci-chemistry/nmrglue: add 0.9
Closes: https://bugs.gentoo.org/846230 Closes: https://bugs.gentoo.org/836861 Signed-off-by: Andrew Ammerlaan <andrewammerlaan@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Michał Górny · gentoo
*/*: Remove obsolete values from PYTHON_COMPAT
Signed-off-by: Michał Górny <mgorny@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Michał Górny · gentoo
sci-chemistry/nmrglue: Remove old (py3.6)
Signed-off-by: Michał Górny <mgorny@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Michał Górny · gentoo
Move {sci-libs → dev-python}/scipy
Signed-off-by: Michał Górny <mgorny@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Pacho Ramos · gentoo
sci-chemistry/nmrglue: Bump to 0.7
Closes: https://bugs.gentoo.org/718480 Package-Manager: Portage-2.3.100, Repoman-2.3.22 Signed-off-by: Pacho Ramos <pacho@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Michał Górny · gentoo
sci-chemistry/nmrglue: Use HTTPS
Signed-off-by: Michał Górny <mgorny@gentoo.org> - Michał Górny · gentoo
sci-chemistry/nmrglue: Remove Python 2
Signed-off-by: Michał Górny <mgorny@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Michał Górny · gentoo
*/*: Clean PYTHON_COMPAT of obsolete impls
Closes: https://github.com/gentoo/gentoo/pull/14246 Signed-off-by: Michał Górny <mgorny@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Michał Górny · gentoo
*/*: [QA] Fix trivial cases of MissingTestRestrict
The result was achieved via the following pipeline: pkgcheck scan -c RestrictTestCheck -R FormatReporter \ --format '{category}/{package}/{package}-{version}.ebuild' | xargs -n32 grep -L RESTRICT | xargs -n32 sed -i -e '/^IUSE=.*test/aRESTRICT="!test? ( test )"' The resulting metadata was compared before and after the change. Few Go ebuilds had to be fixed manually due to implicit RESTRICT=strip added by the eclass. Two ebuilds have to be fixed because of multiline IUSE. Suggested-by: Robin H. Johnson <robbat2@gentoo.org> Closes: https://github.com/gentoo/gentoo/pull/13942 Signed-off-by: Michał Górny <mgorny@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Michał Górny · gentoo
*/*: Remove python3_4 PYTHON_COMPAT correctly
Signed-off-by: Michał Górny <mgorny@gentoo.org> - Pacho Ramos · gentoo
sci-chemistry/nmrglue: Support newer python
Package-Manager: Portage-2.3.6, Repoman-2.3.2 - Robin H. Johnson · gentoo
Drop $Id$ per council decision in bug #611234.
Signed-off-by: Robin H. Johnson <robbat2@gentoo.org> - T. Malfatti · gentoo
media-libs/portaudio: Version bump - Michał Górny · gentoo
global: Drop dead implementations from PYTHON_COMPAT - Justin Lecher · gentoo
sci-chemistry/nmrglue: Drop unnecessary dependency and old version
Package-Manager: portage-2.2.20.1 Signed-off-by: Justin Lecher <jlec@gentoo.org> - Robin H. Johnson · gentoo
proj/gentoo: Initial commit
This commit represents a new era for Gentoo: Storing the gentoo-x86 tree in Git, as converted from CVS. This commit is the start of the NEW history. Any historical data is intended to be grafted onto this point. Creation process: 1. Take final CVS checkout snapshot 2. Remove ALL ChangeLog* files 3. Transform all Manifests to thin 4. Remove empty Manifests 5. Convert all stale $Header$/$Id$ CVS keywords to non-expanded Git $Id$ 5.1. Do not touch files with -kb/-ko keyword flags. Signed-off-by: Robin H. Johnson <robbat2@gentoo.org> X-Thanks: Alec Warner <antarus@gentoo.org> - did the GSoC 2006 migration tests X-Thanks: Robin H. Johnson <robbat2@gentoo.org> - infra guy, herding this project X-Thanks: Nguyen Thai Ngoc Duy <pclouds@gentoo.org> - Former Gentoo developer, wrote Git features for the migration X-Thanks: Brian Harring <ferringb@gentoo.org> - wrote much python to improve cvs2svn X-Thanks: Rich Freeman <rich0@gentoo.org> - validation scripts X-Thanks: Patrick Lauer <patrick@gentoo.org> - Gentoo dev, running new 2014 work in migration X-Thanks: Michał Górny <mgorny@gentoo.org> - scripts, QA, nagging X-Thanks: All of other Gentoo developers - many ideas and lots of paint on the bikeshed