sci-chemistry / relax

Molecular dynamics by NMR data analysis

Official package sites : http://www.nmr-relax.com/ ·

The program relax is a software package designed for the study of molecular dynamics through the analysis of experimental NMR data. Organic molecules, proteins, RNA, DNA, sugars, and other biomolecules are all supported. It was originally written for the model-free analysis of protein dynamics, though its scope has been significantly expanded. relax is a community driven project created by NMR spectroscopists for NMR spectroscopists. It supports a diverse range of analyses: Model-free analysis - the Lipari and Szabo model-free analysis of NMR relaxation data. R1 and R2 - the exponential curve fitting for the calculation of the Rx NMR relaxation rates. NOE - the calculation of the steady-state NOE NMR relaxation data. Consistency testing of multiple field NMR relaxation data. RSDM - Reduced Spectral Density Mapping. Frame order and N-state model - study of domain motions via the N-state model and frame order dynamics theories using anisotropic NMR parameters such as RDCs and PCSs. Stereochemistry investigations.

v4.0.0-r1 :: 0 :: gentoo

Modified
License
GPL-2
Keywords
~amd64 ~amd64-linux ~x86 ~x86-linux
USE flags
test

General

test
Enable dependencies and/or preparations necessary to run tests (usually controlled by FEATURES=test but can be toggled independently)

python_single_target

python2_7
Build for Python 2.7 only

python_targets

python2_7
Build with Python 2.7

dev-lang / python : An interpreted, interactive, object-oriented programming language

dev-lang / python-exec : Python script wrapper

dev-python / Numdifftools : Solves automatic numerical differentiation problems in one or more variables

dev-python / matplotlib : Pure python plotting library with matlab like syntax

dev-python / numpy : Fast array and numerical python library

dev-python / wxpython : A blending of the wxWindows C++ class library with Python

dev-util / scons : Extensible Python-based build utility

media-gfx / pngcrush : Portable Network Graphics (PNG) optimizing utility

sci-chemistry / molmol : Publication-quality molecular visualization package

sci-chemistry / pymol : A Python-extensible molecular graphics system

sci-chemistry / vmd : Visual Molecular Dynamics

sci-libs / bmrblib : API abstracting the BioMagResBank (BMRB) NMR-STAR format

sci-libs / minfx : Numerical optimisation library

sci-libs / scipy : Scientific algorithms library for Python

sci-visualization / grace : Motif based XY-plotting tool

sci-visualization / opendx : 3D data visualization tool

x11-apps / xhost : Controls host and/or user access to a running X server

x11-base / xorg-server : X.Org X servers

x11-libs / wxGTK : GTK+ version of wxWidgets, a cross-platform C++ GUI toolkit

dev-lang / python : An interpreted, interactive, object-oriented programming language

dev-lang / python-exec : Python script wrapper

dev-python / Numdifftools : Solves automatic numerical differentiation problems in one or more variables

dev-python / matplotlib : Pure python plotting library with matlab like syntax

dev-python / numpy : Fast array and numerical python library

dev-python / wxpython : A blending of the wxWindows C++ class library with Python

sci-chemistry / molmol : Publication-quality molecular visualization package

sci-chemistry / pymol : A Python-extensible molecular graphics system

sci-chemistry / vmd : Visual Molecular Dynamics

sci-libs / bmrblib : API abstracting the BioMagResBank (BMRB) NMR-STAR format

sci-libs / minfx : Numerical optimisation library

sci-libs / scipy : Scientific algorithms library for Python

sci-visualization / grace : Motif based XY-plotting tool

sci-visualization / opendx : 3D data visualization tool

x11-libs / wxGTK : GTK+ version of wxWidgets, a cross-platform C++ GUI toolkit

699762
sci-chemistry/relax: SRC_URI down due to gna.org shutdown
Robin H. Johnson · gentoo
Drop $Id$ per council decision in bug #611234.
Signed-off-by: Robin H. Johnson <robbat2@gentoo.org>
Mart Raudsepp · gentoo
sci-chemistry/relax: remove old that use wxGTK:2.9
Acked-by: David Seifert <soap@gentoo.org> Package-Manager: Portage-2.3.3, Repoman-2.3.1
Pacho Ramos · gentoo
sci-chemistry/relax: Support wxGTK:3.0
Package-Manager: portage-2.2.23
Justin Lecher · gentoo
sci-chemistry/relax: Version Bump
Package-Manager: portage-2.2.23 Signed-off-by: Justin Lecher <jlec@gentoo.org>
Justin Lecher · gentoo
sci-chemistry/relax: Version Bump
Package-Manager: portage-2.2.23 Signed-off-by: Justin Lecher <jlec@gentoo.org>
Justin Lecher · gentoo
sci-chemistry/relax: Drop old
Package-Manager: portage-2.2.22 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