Summary
Numbat is a user friendly software that fits dX-tensor to a set of PCS measurements and a structure from a PDB file. It has also been designed to assist in the semi automatic process of PCS assignment. A detailed description of the software can be found in this publication: Christophe Schmitz, Mitchell J. Stanton-Cook, Xun-Cheng Su, Gottfried Otting, and Thomas Huber (2008). Numbat: an interactive software tool for fitting Δχ-tensors to molecular coordinates using pseudocontact shifts. Journal of Biomolecular NMR. 41:179-189.
Versions
v0.999-r2 :: 0 :: gentoo
- Modified
- License
- GPL-3
- Keywords
- ~amd64 ~amd64-linux ~x86 ~x86-linux
Dependencies
gnome-base / libglade : Library to construct graphical interfaces at runtime
Runtime Dependencies
gnome-base / libglade : Library to construct graphical interfaces at runtime
sci-chemistry / molmol : Publication-quality molecular visualization package
sci-chemistry / pymol : A Python-extensible molecular graphics system
sci-libs / gsl : The GNU Scientific Library
sci-visualization / gnuplot : Command-line driven interactive plotting program
Bugs
- 583038
- sci-chemistry/numbat-0.999-r1 : /.../pcsfit_metal.c:1823:29: error: ‘gsl_multifit_fdfsolver {aka struct <anonymous>}’ has no member named ‘J’
Change logs
- Repository mirror & CI · gentoo
Merge updates from master - Sam James · gentoo
sci-chemistry/numbat: subscribe to sci-libs/gsl subslot
Signed-off-by: Sam James <sam@gentoo.org> - Repository mirror & CI · gentoo
Merge updates from master - Sam James · gentoo
sci-chemistry/numbat: port to EAPI 7
* Port to EAPI 7 * Drop autotools-utils.eclass Still doesn't seem to build with newer gsl(?) but this unblocks autotools-utils removal anyway. Bug: https://bugs.gentoo.org/583038 Signed-off-by: Sam James <sam@gentoo.org> - Robin H. Johnson · gentoo
Drop $Id$ per council decision in bug #611234.
Signed-off-by: Robin H. Johnson <robbat2@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