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sci-chemistry/acpype

AnteChamber PYthon Parser interfacE

*acpype-389 (17 May 2013)
17 May 2013; Justin Lecher (jlec) +acpype-389.ebuild,
metadata.xml:
Version Bump
alphaamd64armhppaia64ppcppc64sparcx86
389 ~ ~
374 ~ ~
366 ~ ~
sci-chemistry Homepage GPL-3 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/ambertools

A suite for carrying out complete molecular mechanics investigations

27 Feb 2013; Justin Lecher (jlec) ambertools-1.5-r1.ebuild:
Add missing dep on virtual/pkgconfig
alphaamd64armhppaia64ppcppc64sparcx86
1.5-r1 ~ ~
sci-chemistry Homepage GPL-2 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/apbs

Evaluation of electrostatic properties of nanoscale biomolecular systems

02 May 2013; Justin Lecher (jlec) apbs-1.3-r3.ebuild:
Fix obsolete macros in automake-1.13
alphaamd64armhppaia64ppcppc64sparcx86
1.3-r3 ~ ~ ~
1.2.1b-r4 + + +
sci-chemistry Homepage BSD ChangeLog Metadata Similar Bugs Forums

sci-chemistry/aqua

Program suite in this distribution calculates restraint violations

19 Oct 2012; Justin Lecher (jlec) aqua-3.2-r2.ebuild,
metadata.xml:
Remove virtual/fortran and always call fortran-2_pkg_setup as intend by the
updated fortran-2.eclass
alphaamd64armhppaia64ppcppc64sparcx86
3.2-r2 ~ ~
sci-chemistry Homepage procheck ChangeLog Metadata Similar Bugs Forums

sci-chemistry/aria

Automated NOE assignment and NMR structure calculation

*aria-2.3.2-r5 (14 May 2013)
14 May 2013; Justin Lecher (jlec) +aria-2.3.2-r5.ebuild:
Version Bump
alphaamd64armhppaia64ppcppc64sparcx86
2.3.2-r5 ~ ~
2.3.2-r4 ~ ~
2.3.2-r3 + +
sci-chemistry Homepage cns ChangeLog Metadata Similar Bugs Forums

sci-chemistry/arp-warp-bin

Software for improvement and interpretation of crystallographic electron density maps

06 Feb 2013; Justin Lecher (jlec) arp-warp-bin-7.1-r1.ebuild,
metadata.xml:
Loosen awk dependency from gawk to virtual/awk, #455682
alphaamd64armhppaia64ppcppc64sparcx86
7.1-r1 + +
sci-chemistry Homepage ArpWarp ChangeLog Metadata Similar Bugs Forums

sci-chemistry/autodock

A suite of automated docking tools

26 Jun 2011; Justin Lecher (jlec) autodock-4.2.3-r1.ebuild:
Straight out QA issues
alphaamd64armhppaia64ppcppc64sparcx86
4.2.3-r1 ~ ~
sci-chemistry Homepage GPL-2 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/autodock_vina

Program for drug discovery, molecular docking and virtual screening

07 Nov 2012; Justin Lecher (jlec) autodock_vina-1.1.2.ebuild,
+files/autodock_vina-1.1.2-boost-filesystem.patch:
Fix for boost >1.50, #425458
alphaamd64armhppaia64ppcppc64sparcx86
1.1.2 ~ ~
1.1.1-r1 + +
sci-chemistry Homepage Apache-2.0 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/avogadro

02 Mar 2013; Markos Chandras (hwoarang) avogadro-1.0.3-r1.ebuild,
avogadro-1.1.0.ebuild:
Move Qt dependencies to the new category
alphaamd64armhppaia64ppcppc64sparcx86
1.1.0
1.0.3-r1 ~ ~ ~ ~ ~
sci-chemistry Homepages: ChangeLog Metadata Similar Bugs Forums

sci-chemistry/azara

A suite of programmes to process and view NMR data

25 Feb 2012; Patrick Lauer (patrick) azara-2.8-r4.ebuild:
Restricting pypy and jython
alphaamd64armhppaia64ppcppc64sparcx86
2.8-r4 ~ ~
sci-chemistry Homepage AZARA ChangeLog Metadata Similar Bugs Forums

sci-chemistry/babel

Interconvert file formats used in molecular modeling

06 Mar 2012; Brent Baude (ranger) babel-1.6-r1.ebuild:
Marking babel-1.6-r1 ppc for bug 393887
alphaamd64armhppaia64ppcppc64sparcx86
1.6-r1 + + +
sci-chemistry Homepage as-is ChangeLog Metadata Similar Bugs Forums

sci-chemistry/balbes

Automated molecular replacement (MR) pipeline

19 Oct 2012; Justin Lecher (jlec) balbes-1.0.0_p100317-r2.ebuild:
Remove virtual/fortran and always call fortran-2_pkg_setup as intend by the
updated fortran-2.eclass
alphaamd64armhppaia64ppcppc64sparcx86
1.0.0_p100317-r2 + ~ +
sci-chemistry Homepage ccp4 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/ball

03 Mar 2013; Davide Pesavento (pesa) metadata.xml:
Adjust metadata for Qt category move.
alphaamd64armhppaia64ppcppc64sparcx86
1.4.1-r1
1.4.1 ~ ~
sci-chemistry Homepages: ChangeLog Metadata Similar Bugs Forums

sci-chemistry/bkchem

Chemical drawing program

*bkchem-0.14.0_pre2 (12 Aug 2010)
12 Aug 2010; Justin Lecher (jlec) +bkchem-0.14.0_pre2.ebuild:
Version BUmp
alphaamd64armhppaia64ppcppc64sparcx86
0.14.0_pre2 ~ ~
0.14.0_pre1-r2 ~ ~
sci-chemistry Homepage GPL-2 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/bodr

The Blue Obelisk Data Repository listing element and isotope properties.

25 Oct 2010; Fabian Groffen (grobian) bodr-9-r1.ebuild:
Marked ~ppc-macos, bug #342367
alphaamd64armhppaia64ppcppc64sparcx86
9-r1 ~ ~
sci-chemistry Homepage MIT ChangeLog Metadata Similar Bugs Forums

sci-chemistry/burrow-owl

Visualize multidimensional nuclear magnetic resonance (NMR) spectra

26 Jul 2012; Justin Lecher (jlec) burrow-owl-1.5.1.ebuild:
Needs X for tests, #427896
alphaamd64armhppaia64ppcppc64sparcx86
1.5.1 ~ ~
sci-chemistry Homepage GPL-2 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/cara-bin

Analysis of NMR spectra and Computer Aided Resonance Assignment

21 Apr 2013; Michał Górny (mgorny) cara-bin-1.8.4.ebuild:
Support multilib libraries alternatively to emul-linux-x86-xlibs.
alphaamd64armhppaia64ppcppc64sparcx86
1.8.4 ~ ~
sci-chemistry Homepage CARA ChangeLog Metadata Similar Bugs Forums

sci-chemistry/ccp4

Protein X-ray crystallography toolkit -- meta package

19 Oct 2012; Justin Lecher (jlec) ccp4-6.1.3-r1.ebuild:
Remove virtual/fortran and always call fortran-2_pkg_setup as intend by the
updated fortran-2.eclass
alphaamd64armhppaia64ppcppc64sparcx86
6.1.3-r1 + ~ +
sci-chemistry Homepage ccp4 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/ccp4-apps

Protein X-ray crystallography toolkit

27 Feb 2013; Justin Lecher (jlec) files/6.1.3-lapack.patch,
ccp4-apps-6.1.3-r11.ebuild, ccp4-apps-6.1.3-r12.ebuild:
Use PKG_CONFIG instead of generic pkg-config
alphaamd64armhppaia64ppcppc64sparcx86
6.1.3-r12 ~ ~ ~
6.1.3-r11 + ~ +
sci-chemistry Homepage ccp4 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/ccp4i

Protein X-ray crystallography toolkit -- graphical interface

13 Dec 2012; Justin Lecher (jlec) ccp4i-6.1.3-r3.ebuild,
metadata.xml:
Add missing dep on sci-libs/ccp4-libs, #405867
alphaamd64armhppaia64ppcppc64sparcx86
6.1.3-r3 + ~ +
sci-chemistry Homepage ccp4 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/ccpn

22 Mar 2013; Justin Lecher (jlec) ccpn-2.2.2_p130318-r1.ebuild:
Cut prefix not suffix
alphaamd64armhppaia64ppcppc64sparcx86
2.2.2_p130318-r1
2.2.2_p130318
2.2.2_p130213
2.2.2_p130116
2.2.2_p130110 ~ ~
2.2.2_p121125 ~ ~
2.1.3.1_p100806 + +
sci-chemistry Homepages: ChangeLog Metadata Similar Bugs Forums

sci-chemistry/chemical-mime-data

A collection of data files to add support for chemical MIME types.

04 May 2012; Jeff Horelick (jdhore)
chemical-mime-data-0.1.94.ebuild, chemical-mime-data-0.1.94-r1.ebuild:
dev-util/pkgconfig -> virtual/pkgconfig
alphaamd64armhppaia64ppcppc64sparcx86
0.1.94-r1 ~ ~
0.1.94 + +
sci-chemistry Homepage LGPL-2.1 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/chemtool

A GTK program for drawing organic molecules

04 May 2012; Jeff Horelick (jdhore) chemtool-1.6.12.ebuild,
chemtool-1.6.12-r1.ebuild, chemtool-1.6.13.ebuild:
dev-util/pkgconfig -> virtual/pkgconfig
alphaamd64armhppaia64ppcppc64sparcx86
1.6.13 ~ ~ ~
1.6.12-r1 ~ ~ ~
1.6.12 + + +
sci-chemistry Homepage GPL-2 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/clashlist

Build lists of van der Waals clashes from an input PDB file

13 Jun 2012; Jeff Horelick (jdhore) clashlist-3.17.ebuild:
marked x86 per bug 419867
alphaamd64armhppaia64ppcppc64sparcx86
3.17-r1 ~ ~
3.17 + +
sci-chemistry Homepage richardson ChangeLog Metadata Similar Bugs Forums

sci-chemistry/cluster

Build lists of collections of interacting items

13 Jun 2012; Jeff Horelick (jdhore) cluster-1.3.081231.ebuild:
marked x86 per bug 419861
alphaamd64armhppaia64ppcppc64sparcx86
1.3.081231-r1 ~ ~
1.3.081231 + +
sci-chemistry Homepage richardson ChangeLog Metadata Similar Bugs Forums

sci-chemistry/cns

Crystallography and NMR System

27 Nov 2012; Justin Lecher (jlec) cns-1.2.1-r7.ebuild,
cns-1.3_p7.ebuild:
Drop default value of FCFLAGS as it is in the profile these days
alphaamd64armhppaia64ppcppc64sparcx86
1.3_p7 ~ ~
1.2.1-r7 + +
sci-chemistry Homepage cns ChangeLog Metadata Similar Bugs Forums

sci-chemistry/coot

Crystallographic Object-Oriented Toolkit for model building, completion and validation

*coot-0.7 (06 Oct 2012)
06 Oct 2012; Justin Lecher (jlec) -coot-0.7_pre4040.ebuild,
-coot-0.7_pre4266.ebuild, +coot-0.7.ebuild,
+files/coot-0.7-clipper-config.patch, +files/coot-0.7-goocanvas.patch,
+files/coot-0.7-mmdb-config.patch, +files/coot-0.7-ssm.patch,
-files/coot-0.7_pre4040-clipper-config.patch,
-files/coot-0.7_pre4040-gl.patch, -files/coot-0.7_pre4040-goocanvas.patch,
-files/coot-0.7_pre4040-libpng-1.5.patch,
-files/coot-0.7_pre4040-mmdb-config.patch, -files/coot-0.7_pre4040-ssm.patch,
-files/coot-0.7_pre4040-test.patch,
-files/coot-0.7_pre4266-clipper-config.patch,
-files/coot-0.7_pre4266-goocanvas.patch,
-files/coot-0.7_pre4266-mmdb-config.patch, -files/coot-0.7_pre4266-ssm.patch:
Version Bump, #437304; drop prereleases
alphaamd64armhppaia64ppcppc64sparcx86
0.7 ~ ~
0.6.2-r1 ~ ~
0.6.2 + +
sci-chemistry Homepage GPL-3 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/cyana

Combined assignment and dynamics algorithm for NMR applications

27 Apr 2013; Ulrich Müller (ulm) cyana-2.1.ebuild:
Fix LICENSE, bug 465692.
alphaamd64armhppaia64ppcppc64sparcx86
2.1 ~ ~
sci-chemistry Homepage CYANA ChangeLog Metadata Similar Bugs Forums

sci-chemistry/dssp

*dssp-2.1.0 (06 Mar 2013)
06 Mar 2013; Justin Lecher (jlec) dssp-2.0.4.ebuild,
+dssp-2.1.0.ebuild, +files/dssp-2.1.0-gentoo.patch:
Version BUmp; add missing dep on dev-libs/boost
alphaamd64armhppaia64ppcppc64sparcx86
2.1.0
2.0.4 ~ ~
0.70831 + +
sci-chemistry Homepages: ChangeLog Metadata Similar Bugs Forums

sci-chemistry/easychem

Chemical structure drawing program - focused on presentation

04 May 2012; Jeff Horelick (jdhore) easychem-0.6.ebuild,
easychem-0.6-r1.ebuild:
dev-util/pkgconfig -> virtual/pkgconfig
alphaamd64armhppaia64ppcppc64sparcx86
0.6-r1 ~ ~ ~
0.6 ~ ~ +
sci-chemistry Homepage GPL-2 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/eden

A crystallographic real-space electron-density refinement and optimization program

19 Feb 2013; Justin Lecher (jlec) eden-5.3-r1.ebuild,
metadata.xml:
Use tc-getPKG_CONFIG from toolchain-funcs.eclass instead of plain pkg-config
alphaamd64armhppaia64ppcppc64sparcx86
5.3-r1 + +
5.3 +
sci-chemistry Homepage GPL-2 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/elem

periodic table of the elements

06 Sep 2010; Kacper Kowalik (xarthisius) elem-1.0.3-r1.ebuild,
+elem-1.0.3-r2.ebuild:
Respect LDFLAGS wrt bug 336190. Thanks to Diego for the report. Fix
implicit function declarations, quote S, add missing RDEPEND.
alphaamd64armhppaia64ppcppc64sparcx86
1.0.3-r2 ~ ~ ~
1.0.3-r1 + + +
sci-chemistry Homepage GPL-2 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/gabedit

*gabedit-2.4.6 (09 Apr 2013)
09 Apr 2013; Justin Lecher (jlec) +gabedit-2.4.6.ebuild,
metadata.xml:
Version Bump, #465128
alphaamd64armhppaia64ppcppc64sparcx86
2.4.6
2.4.5 ~ ~
2.4.3 ~ ~
2.4.2 ~ ~
2.4.0 ~ ~
2.3.6 + +
sci-chemistry Homepages: ChangeLog Metadata Similar Bugs Forums

sci-chemistry/gamess

A powerful quantum chemistry package

27 Feb 2013; Justin Lecher (jlec) gamess-20110811.1.ebuild,
files/gamess-20110811.1.gentoo.patch, metadata.xml:
Use PKG_CONFIG instead of generic pkg-config
alphaamd64armhppaia64ppcppc64sparcx86
20110811.1 ~ ~ ~
sci-chemistry Homepage gamess ChangeLog Metadata Similar Bugs Forums

sci-chemistry/gamessq

Simple job manager for GAMESS-US

*gamessq-1.2 (06 Dec 2010)
06 Dec 2010; Alexey Shvetsov (alexxy) +gamessq-1.2.ebuild,
+metadata.xml:
Initial import per bug #292979
alphaamd64armhppaia64ppcppc64sparcx86
1.2 ~ ~
sci-chemistry Homepage GPL-3 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/gelemental

Periodic table viewer that provides detailed information on the chemical elements

*gelemental-1.2.0-r1 (31 Jul 2012)
31 Jul 2012; Justin Lecher (jlec) +gelemental-1.2.0-r1.ebuild:
Apply all debian patches
alphaamd64armhppaia64ppcppc64sparcx86
1.2.0-r1 ~ ~
1.2.0 + +
sci-chemistry Homepage GPL-3 MIT ChangeLog Metadata Similar Bugs Forums

sci-chemistry/ghemical

Chemical quantum mechanics and molecular mechanics

*ghemical-3.0.0 (02 Feb 2013)
02 Feb 2013; Patrick Lauer (patrick) +ghemical-3.0.0.ebuild:
Bump
alphaamd64armhppaia64ppcppc64sparcx86
3.0.0 ~ ~ ~
2.99.2-r2 + + +
2.01 + +
sci-chemistry Homepage GPL-2 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/gopenmol

Tool for the visualization and analysis of molecular structures

02 Apr 2012; Justin Lecher (jlec) gopenmol-3.00-r2.ebuild,
metadata.xml:
Drop tk version restriction, move to EAPI=4
alphaamd64armhppaia64ppcppc64sparcx86
3.00-r2 ~ ~
sci-chemistry Homepage as-is ChangeLog Metadata Similar Bugs Forums

sci-chemistry/gperiodic

Periodic table application for Linux

05 Sep 2012; Justin Lecher (jlec) gperiodic-2.0.10.ebuild,
gperiodic-2.0.10-r2.ebuild:
Bump EAPI to 4; fix desktop file
alphaamd64armhppaia64ppcppc64sparcx86
2.0.10-r2 + +
2.0.10 + +
sci-chemistry Homepage GPL-2 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/gromacs

The ultimate molecular dynamics simulation package

05 May 2013; Christoph Junghans (ottxor) gromacs-4.5.7.ebuild:
clean up fortran
alphaamd64armhppaia64ppcppc64sparcx86
4.6.1 ~ ~ ~ ~ ~ ~
4.5.7 ~ ~ ~ ~ ~
4.5.5-r1 + + +
sci-chemistry Homepage LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD ) ChangeLog Metadata Similar Bugs Forums

sci-chemistry/GromacsWrapper

26 Mar 2013; Justin Lecher (jlec) GromacsWrapper-0.3.1.ebuild,
metadata.xml:
Enhance python r1 eclass usage
alphaamd64armhppaia64ppcppc64sparcx86
0.3.1
sci-chemistry Homepages: ChangeLog Metadata Similar Bugs Forums

sci-chemistry/gsim

*gsim-21.0 (06 Mar 2013)
06 Mar 2013; Justin Lecher (jlec) +gsim-21.0.ebuild,
+files/gsim-21.0-build.conf.patch:
Version BUmp, seems to fix segf #412303
alphaamd64armhppaia64ppcppc64sparcx86
21.0
0.20.1 ~ ~
sci-chemistry Homepages: ChangeLog Metadata Similar Bugs Forums

sci-chemistry/gtk-gamess

GUI for GAMESS, a General Atomic and Molecular Electronic Structure System

04 May 2012; Jeff Horelick (jdhore) gtk-gamess-2.00.ebuild:
dev-util/pkgconfig -> virtual/pkgconfig
alphaamd64armhppaia64ppcppc64sparcx86
2.00 ~ ~
sci-chemistry Homepage GPL-2 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/hollow

Production of surface images of proteins

*hollow-1.2 (03 Nov 2011)
03 Nov 2011; Justin Lecher (jlec) +hollow-1.2.ebuild,
metadata.xml:
Version Bump
alphaamd64armhppaia64ppcppc64sparcx86
1.2 ~ ~
1.1 ~ ~
sci-chemistry Homepage GPL-3 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/icm

MolSoft LCC ICM Pro

21 Apr 2013; Michał Górny (mgorny) icm-3.7.2d.ebuild,
icm-3.7.2e.ebuild:
Support multilib libraries alternatively to emul-linux-x86-xlibs.
alphaamd64armhppaia64ppcppc64sparcx86
3.7.2e ~ ~
3.7.2d ~ ~
sci-chemistry Homepage MolSoft ChangeLog Metadata Similar Bugs Forums

sci-chemistry/icm-browser

MolSoft LCC ICM Browser

12 Jul 2011; Alexey Shvetsov (alexxy) icm-browser-3.6.1i.ebuild,
+files/icm-browser.xpm, -files/icm-browser.png:
fix bug #370917
alphaamd64armhppaia64ppcppc64sparcx86
3.6.1i ~ ~
sci-chemistry Homepage MolSoft ChangeLog Metadata Similar Bugs Forums

sci-chemistry/imosflm

A new GUI for the Mosflm crystallographic data processing tool

06 Jul 2012; Justin Lecher (jlec) imosflm-1.0.7.ebuild:
Fix version of mosflm dependency
alphaamd64armhppaia64ppcppc64sparcx86
1.0.7 ~ ~ ~
1.0.5 + ~ +
sci-chemistry Homepage ccp4 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/jmol

Jmol is a java molecular viever for 3-D chemical structures.

21 Jun 2012; Jeff Gardner (je_fro) jmol-12.2.27.ebuild:
Add --build-only to saxon, fix bug 422757 thanks to Diego Elio Petteno
alphaamd64armhppaia64ppcppc64sparcx86
12.2.27 ~ ~
12.0.45 ~ ~
11.0.3-r1 ~ ~
sci-chemistry Homepage LGPL-2.1 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/ksdssp

An open source implementation of sci-chemistry/dssp

*ksdssp-040728-r1 (18 Oct 2012)
18 Oct 2012; Justin Lecher (jlec) ksdssp-040728.ebuild,
+ksdssp-040728-r1.ebuild, metadata.xml:
Some fix related completness of installation (man, etc)
alphaamd64armhppaia64ppcppc64sparcx86
040728-r1 ~ ~
040728 ~ ~
sci-chemistry Homepage BSD ChangeLog Metadata Similar Bugs Forums

sci-chemistry/makecif

PDB --> CIF convertor

03 Feb 2013; Agostino Sarubbo (ago) makecif-5.6.6-r1.ebuild:
Stable for ppc, wrt bug #454310
alphaamd64armhppaia64ppcppc64sparcx86
5.6.6-r1 ~ + ~
5.6.6 + ~ +
sci-chemistry Homepage ccp4 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/mars

Robust automatic backbone assignment of proteins

20 May 2013; Justin Lecher (jlec) -mars-1.1.3.ebuild,
mars-1.2.ebuild, metadata.xml:
Drop old, Change license to a-r-r and RESTRICT=mirror, #470784
alphaamd64armhppaia64ppcppc64sparcx86
1.2 ~ ~
sci-chemistry Homepage all-rights-reserved ChangeLog Metadata Similar Bugs Forums

sci-chemistry/massxpert

A software suite to predict/analyze mass spectrometric data on (bio)polymers.

02 Mar 2013; Markos Chandras (hwoarang) massxpert-1.7.6.ebuild,
massxpert-2.0.5.ebuild:
Move Qt dependencies to the new category
alphaamd64armhppaia64ppcppc64sparcx86
2.0.5 ~ ~
1.7.6 ~ ~
sci-chemistry Homepage GPL-3 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/mead

Macroscopic Electrostatics with Atomic Detail

*mead-2.2.7-r1 (19 Apr 2010)
19 Apr 2010; Justin Lecher (jlec) mead-2.2.7.ebuild,
+mead-2.2.7-r1.ebuild, +files/mead-2.2.7-respect-flags.patch,
-files/respect-cflags.patch:
respect LDFLAGS, #316059
alphaamd64armhppaia64ppcppc64sparcx86
2.2.7-r1 ~
2.2.7 ~
sci-chemistry Homepage GPL-2 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/mm-align

Protein Complex Structural Alignment

20 May 2013; Justin Lecher (jlec) mm-align-20120321.ebuild,
metadata.xml:
Fix license, #470786
alphaamd64armhppaia64ppcppc64sparcx86
20120321 ~ ~
sci-chemistry Homepage tm-align ChangeLog Metadata Similar Bugs Forums

sci-chemistry/molden

Display molecular density from GAMESS-UK, GAMESS-US, GAUSSIAN and Mopac/Ampac

11 Apr 2013; Ulrich Müller (ulm) molden-4.8-r2.ebuild,
molden-5.0.ebuild:
Fix LICENSE, see <http://www.cmbi.ru.nl/molden/CopyRight.html>.
alphaamd64armhppaia64ppcppc64sparcx86
5.0 ~ ~
4.8-r2 + +
sci-chemistry Homepage MOLDEN ChangeLog Metadata Similar Bugs Forums

sci-chemistry/moldy

Molecular dynamics simulations platform

22 Jun 2012; Justin Lecher (jlec) moldy-2.16e-r2.ebuild:
Don't alter configure.ac needlessly to avoid autoreconf, #422871
alphaamd64armhppaia64ppcppc64sparcx86
2.16e-r2 + + +
sci-chemistry Homepage GPL-2 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/molmol

Publication-quality molecular visualization package

*molmol-2k_p2-r4 (02 May 2013)
02 May 2013; Justin Lecher (jlec) +molmol-2k_p2-r4.ebuild:
Respect AR, #468178
alphaamd64armhppaia64ppcppc64sparcx86
2k_p2-r4 ~ ~ ~
2k_p2-r3 ~ ~ ~
2k_p2-r2 + + +
sci-chemistry Homepage molmol ChangeLog Metadata Similar Bugs Forums

sci-chemistry/molrep

molecular replacement program

21 Feb 2013; Justin Lecher (jlec) molrep-11.0.02.ebuild,
-molrep-11.0.03.ebuild, molrep-11.0.03-r1.ebuild, metadata.xml:
Use tc-getPKG_CONFIG from toolchain-funcs.eclass instead of plain pkg-config;
drop old
alphaamd64armhppaia64ppcppc64sparcx86
11.0.03-r1 ~ ~ ~
11.0.02 + + +
sci-chemistry Homepage ccp4 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/molscript

Display molecular 3D structures, such as proteins, in both schematic and detailed representations

09 Aug 2011; Samuli Suominen (ssuominen)
+files/2.1.2-libpng15.patch, molscript-2.1.2-r1.ebuild:
Fix building with libpng15 wrt #378175 by Diego Elio Pettenò
alphaamd64armhppaia64ppcppc64sparcx86
2.1.2-r1 + + +
sci-chemistry Homepage glut molscript ChangeLog Metadata Similar Bugs Forums

sci-chemistry/molsketch

A drawing tool for 2D molecular structures

02 Mar 2013; Markos Chandras (hwoarang) molsketch-0.2.0-r1.ebuild:
Move Qt dependencies to the new category
alphaamd64armhppaia64ppcppc64sparcx86
0.2.0-r1 ~ ~
sci-chemistry Homepage GPL-2 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/mopac7

Autotooled, updated version of a powerful, fast semi-empirical package

19 Oct 2012; Justin Lecher (jlec) mopac7-1.10-r1.ebuild,
mopac7-1.15.ebuild, metadata.xml:
Remove virtual/fortran and always call fortran-2_pkg_setup as intend by the
updated fortran-2.eclass
alphaamd64armhppaia64ppcppc64sparcx86
1.15 + + +
1.10-r1 ~ + +
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sci-chemistry/mosflm

A program for integrating single crystal diffraction data from area detectors

05 May 2013; Justin Lecher (jlec) mosflm-7.0.6-r2.ebuild,
mosflm-7.0.7-r2.ebuild, mosflm-7.0.9.ebuild, metadata.xml:
Fix for ncurses[tinfo]
alphaamd64armhppaia64ppcppc64sparcx86
7.0.9 ~ ~ ~
7.0.7-r2 ~ ~ ~
7.0.6-r2 + ~ +
sci-chemistry Homepage ccp4 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/mpqc

The Massively Parallel Quantum Chemistry Program

27 Feb 2013; Justin Lecher (jlec) mpqc-2.3.1-r1.ebuild,
mpqc-2.3.1-r2.ebuild, mpqc-2.3.1-r3.ebuild:
Add missing dep on virtual/pkgconfig
alphaamd64armhppaia64ppcppc64sparcx86
2.3.1-r3 + + + +
2.3.1-r2 ~ ~ ~ +
2.3.1-r1 + + + +
sci-chemistry Homepage GPL-2 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/mrbump

An automated scheme for Molecular Replacement

14 Apr 2012; Andreas Schuerch (nativemad) mrbump-0.4.4.ebuild:
x86 stable, see bug 375917, thanks all.
alphaamd64armhppaia64ppcppc64sparcx86
0.4.4 + ~ +
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sci-chemistry/msms-bin

MSMS allows to compute very efficiently triangulations of Solvent Excluded Surfaces

23 May 2012; Justin Lecher (jlec) msms-bin-2.6.1-r1.ebuild:
Move to EAPI=4, use QA_PREBUILT instead of QA_DT_HASH
alphaamd64armhppaia64ppcppc64sparcx86
2.6.1-r1 ~ ~
sci-chemistry Homepage MSMS ChangeLog Metadata Similar Bugs Forums

sci-chemistry/mustang

MUltiple STructural AligNment AlGorithm

29 Apr 2012; Justin Lecher (jlec) mustang-3.2.1.ebuild,
+files/mustang-3.2.1-gcc-4.7.patch:
Fix for gcc-4.7, #413945
alphaamd64armhppaia64ppcppc64sparcx86
3.2.1 + +
sci-chemistry Homepage BSD ChangeLog Metadata Similar Bugs Forums

sci-chemistry/namd

A powerful and highly parallelized molecular dynamics code

29 Nov 2012; Justin Lecher (jlec) -namd-2.6.ebuild,
-namd-2.7_beta2.ebuild, namd-2.7_beta2-r1.ebuild:
Drop old
alphaamd64armhppaia64ppcppc64sparcx86
2.7_beta2-r1 ~
sci-chemistry Homepage namd ChangeLog Metadata Similar Bugs Forums

sci-chemistry/nmrglue

*nmrglue-0.4 (04 Apr 2013)
04 Apr 2013; Justin Lecher (jlec) +nmrglue-0.4.ebuild,
+metadata.xml:
New addition
alphaamd64armhppaia64ppcppc64sparcx86
0.4
sci-chemistry Homepages: ChangeLog Metadata Similar Bugs Forums

sci-chemistry/numbat

new user-friendly method built for automatic dX-tensor determination

*numbat-0.999-r1 (22 May 2013)
22 May 2013; Justin Lecher (jlec) -numbat-0.999.ebuild,
+numbat-0.999-r1.ebuild, +files/numbat-0.999-gnuplot.patch:
Add fix for gnuplot
alphaamd64armhppaia64ppcppc64sparcx86
0.999-r1 ~ ~
sci-chemistry Homepage GPL-3 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/oasis

A direct-method program for SAD/SIR phasing

19 Oct 2012; Justin Lecher (jlec) oasis-4.0-r2.ebuild,
oasis-4.0-r3.ebuild:
Remove virtual/fortran and always call fortran-2_pkg_setup as intend by the
updated fortran-2.eclass
alphaamd64armhppaia64ppcppc64sparcx86
4.0-r3 ~ ~ ~
4.0-r2 + ~ +
sci-chemistry Homepage ccp4 oasis ChangeLog Metadata Similar Bugs Forums

sci-chemistry/openbabel

20 Feb 2013; Agostino Sarubbo (ago) openbabel-2.3.2.ebuild:
Add ~arm, wrt bug #455960
alphaamd64armhppaia64ppcppc64sparcx86
2.3.2
2.3.1 ~ ~
2.3.0 ~ ~
2.2.3 + + + +
sci-chemistry Homepages: ChangeLog Metadata Similar Bugs Forums

sci-chemistry/openbabel-perl

20 Feb 2013; Agostino Sarubbo (ago) openbabel-perl-2.3.2.ebuild:
Add ~arm, wrt bug #455960
alphaamd64armhppaia64ppcppc64sparcx86
2.3.2
2.3.1 ~ ~
2.3.0 ~ ~
sci-chemistry Homepages: ChangeLog Metadata Similar Bugs Forums

sci-chemistry/openbabel-python

20 Feb 2013; Agostino Sarubbo (ago) openbabel-python-2.3.2.ebuild:
Add ~arm, wrt bug #455960
alphaamd64armhppaia64ppcppc64sparcx86
2.3.2
2.3.1 ~ ~
2.3.0 ~ ~
sci-chemistry Homepages: ChangeLog Metadata Similar Bugs Forums

sci-chemistry/ortep3

Thermal ellipsoid plot program for crystal structure illustrations

19 Oct 2012; Justin Lecher (jlec) ortep3-1.0.3-r1.ebuild,
metadata.xml:
Remove virtual/fortran and always call fortran-2_pkg_setup as intend by the
updated fortran-2.eclass
alphaamd64armhppaia64ppcppc64sparcx86
1.0.3-r1 ~ ~
sci-chemistry Homepage public-domain ChangeLog Metadata Similar Bugs Forums

sci-chemistry/p3d

Python module for structural bioinformatics

26 Jun 2011; Justin Lecher (jlec) p3d-0.4.3.ebuild,
p3d-9999.ebuild, metadata.xml:
migrate from 'git' to 'git-2'
alphaamd64armhppaia64ppcppc64sparcx86
9999
0.4.3 ~ ~
sci-chemistry Homepage GPL-3 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/parassign

Assign protein nuclei solely on the basis of pseudocontact shifts (PCS)

23 May 2013; Zac Medico (zmedico) parassign-20130522.ebuild:
Set RESTRICT=fetch, since SRC_URI is unfetchable.
alphaamd64armhppaia64ppcppc64sparcx86
20130522 ~ ~
sci-chemistry Homepage Apache-2.0 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/pdb-extract

Tools for extracting mmCIF data from structure determination applications

*pdb-extract-3.11 (23 Jun 2012)
23 Jun 2012; Justin Lecher (jlec) +pdb-extract-3.11.ebuild,
+files/pdb-extract-3.11-cflags-install.patch,
+files/pdb-extract-3.11-gcc-4.7.patch:
Version Bump, #379159
alphaamd64armhppaia64ppcppc64sparcx86
3.11 ~ ~ ~
3.004-r2 + ~ +
sci-chemistry Homepage PDB ChangeLog Metadata Similar Bugs Forums

sci-chemistry/pdb-tools

Tools for manipulating and doing calculations on wwPDB macromolecule structure files

*pdb-tools-0.2.1-r1 (10 May 2013)
10 May 2013; Justin Lecher (jlec) +pdb-tools-0.2.1-r1.ebuild:
Fix double prefix installation
alphaamd64armhppaia64ppcppc64sparcx86
0.2.1-r1 ~ ~
0.2.1 ~ ~
0.1.4-r4 ~ ~
0.1.4-r3 ~ ~
sci-chemistry Homepage GPL-3 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/pdb2pqr

An automated pipeline for performing Poisson-Boltzmann electrostatics calculations

19 Oct 2012; Justin Lecher (jlec) pdb2pqr-1.5.0-r2.ebuild,
pdb2pqr-1.7.0.ebuild, pdb2pqr-1.7.0-r2.ebuild:
Remove virtual/fortran and always call fortran-2_pkg_setup as intend by the
updated fortran-2.eclass
alphaamd64armhppaia64ppcppc64sparcx86
1.7.0-r2 ~ ~ ~
1.7.0 ~ ~ ~
1.5.0-r2 + + +
sci-chemistry Homepage BSD ChangeLog Metadata Similar Bugs Forums

sci-chemistry/pdbcat

Manipulate and process PDB files using commonly available tools such as Perl, awk, etc

11 Apr 2013; Ulrich Müller (ulm) pdbcat-1.3.ebuild:
Fix LICENSE, "free for non-comercial use" according to README file.
alphaamd64armhppaia64ppcppc64sparcx86
1.3 ~ ~
sci-chemistry Homepage free-noncomm ChangeLog Metadata Similar Bugs Forums

sci-chemistry/pdbcns

Convert atom names for common amino acids and nucleic acid bases from PDB format to CNS or back

*pdbcns-2.0.010504 (01 Mar 2012)
01 Mar 2012; Justin Lecher (jlec) +pdbcns-2.0.010504.ebuild,
+metadata.xml:
New addition
alphaamd64armhppaia64ppcppc64sparcx86
2.0.010504 ~ ~
sci-chemistry Homepage BSD ChangeLog Metadata Similar Bugs Forums

sci-chemistry/pdbmat

Calculate Tirion's model from pdb structures

21 May 2013; Justin Lecher (jlec) pdbmat-3.89.ebuild,
metadata.xml:
Correct license to CeCILL-2, #470788
alphaamd64armhppaia64ppcppc64sparcx86
3.89 ~ ~
sci-chemistry Homepage CeCILL-2 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/phaser

A program for phasing macromolecular crystal structures

05 Feb 2012; Mike Gilbert (floppym) phaser-2.1.4.ebuild:
Inherit toolchain-funcs.
alphaamd64armhppaia64ppcppc64sparcx86
2.1.4
sci-chemistry Homepage || ( phaser phaser-com ccp4 ) ChangeLog Metadata Similar Bugs Forums

sci-chemistry/platon

Versatile, SHELX-97 compatible, multipurpose crystallographic tool

19 Oct 2012; Justin Lecher (jlec) platon-20110126.ebuild,
metadata.xml:
Remove virtual/fortran and always call fortran-2_pkg_setup as intend by the
updated fortran-2.eclass
alphaamd64armhppaia64ppcppc64sparcx86
20110126 ~ ~ ~
sci-chemistry Homepage free-noncomm ChangeLog Metadata Similar Bugs Forums

sci-chemistry/pointless

Scores crystallographic Laue and space groups

19 Oct 2012; Justin Lecher (jlec) +pointless-1.6.14.ebuild,
-pointless-1.6.15.ebuild:
Drop broken version
alphaamd64armhppaia64ppcppc64sparcx86
1.6.14 ~ ~ ~
1.6.2 + ~ +
sci-chemistry Homepage ccp4 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/povscript+

Modified molscript that uses POV-Ray, does thermal ellipsoids, and more

14 Sep 2011; Samuli Suominen (ssuominen)
povscript+-2.1.2.2.19.ebuild, +files/povscript+-2.1.2.2.19-libpng15.patch:
Fix building with libpng15 wrt #378737 by Diego Elio Pettenò. Fix missing
dependencies; freeglut, giflib, libpng, zlib, glu, jpeg, opengl and libX11.
alphaamd64armhppaia64ppcppc64sparcx86
2.1.2.2.19 ~ ~ ~
2.1.2.2.18 ~ ~
sci-chemistry Homepage glut molscript ChangeLog Metadata Similar Bugs Forums

sci-chemistry/prekin

Prepares molecular kinemages (input files for Mage & KiNG) from PDB-format coordinate files

24 Oct 2012; Ulrich Müller (ulm) prekin-6.51.081122-r1.ebuild:
Update dependency after package move from x11-libs/openmotif to
x11-libs/motif.
alphaamd64armhppaia64ppcppc64sparcx86
6.51.081122-r1 ~ ~ ~
sci-chemistry Homepage richardson ChangeLog Metadata Similar Bugs Forums

sci-chemistry/probe

Evaluates atomic packing within or between molecules

10 Jul 2012; Brent Baude (ranger) probe-2.12.110413.ebuild:
Marking probe-2.12.110413 ppc for bug 419869
alphaamd64armhppaia64ppcppc64sparcx86
2.13.110909 ~ ~ ~
2.12.110413 + + +
sci-chemistry Homepage richardson ChangeLog Metadata Similar Bugs Forums

sci-chemistry/procheck

Checks the stereochemical quality of a protein structure

19 Oct 2012; Justin Lecher (jlec) procheck-3.5.4-r1.ebuild,
metadata.xml:
Remove virtual/fortran and always call fortran-2_pkg_setup as intend by the
updated fortran-2.eclass
alphaamd64armhppaia64ppcppc64sparcx86
3.5.4-r1 + +
sci-chemistry Homepage procheck ChangeLog Metadata Similar Bugs Forums

sci-chemistry/prodecomp

Decomposition-based analysis of NMR projections

*prodecomp-3.0 (20 Oct 2010)
20 Oct 2010; Justin Lecher (jlec) +prodecomp-3.0.ebuild,
+metadata.xml:
Initital addition
alphaamd64armhppaia64ppcppc64sparcx86
3.0 ~ ~
sci-chemistry Homepage GPL-2 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/psi

Suite of ab initio quantum chemistry programs to compute various molecular properties

19 Feb 2013; Justin Lecher (jlec) psi-3.4.0-r2.ebuild:
Add missing dep on virtual/pkgconfig
alphaamd64armhppaia64ppcppc64sparcx86
3.4.0-r2 + +
sci-chemistry Homepage GPL-2 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/PyMca

*PyMca-4.6.2-r1 (13 Feb 2013)
13 Feb 2013; Justin Lecher (jlec) -PyMca-4.4.1_p1.ebuild,
+PyMca-4.6.2-r1.ebuild, metadata.xml:
Move to new python eclasses; drop old
alphaamd64armhppaia64ppcppc64sparcx86
4.6.2-r1
4.6.2
sci-chemistry Homepages: ChangeLog Metadata Similar Bugs Forums

sci-chemistry/pymol

*pymol-1.6.0_rc1 (25 Mar 2013)
25 Mar 2013; Justin Lecher (jlec) pymol-1.5.0.3-r2.ebuild,
+pymol-1.6.0_rc1.ebuild:
Version Bump
alphaamd64armhppaia64ppcppc64sparcx86
1.6.0_rc1
1.5.0.3-r2
1.5.0.3-r1 + + +
sci-chemistry Homepages: ChangeLog Metadata Similar Bugs Forums

sci-chemistry/pymol-apbs-plugin

APBS plugin for pymol

*pymol-apbs-plugin-2.1_p24 (11 Nov 2010)
11 Nov 2010; Justin Lecher (jlec)
+pymol-apbs-plugin-2.1_p24.ebuild:
Version Bump
alphaamd64armhppaia64ppcppc64sparcx86
2.1_p24 ~ ~ ~
0_p18 + ~ +
0_p15 ~ ~ +
sci-chemistry Homepage pymol ChangeLog Metadata Similar Bugs Forums

sci-chemistry/pymol-plugins-bni-tools

Gives Pymol additional functionalities and presets to the PyMOL GUI

27 Feb 2010; Justin Lecher (jlec) (jlec)
pymol-plugins-bni-tools-0.25.1.ebuild:
keyworded for ~amd64-linux ~x86-linux
alphaamd64armhppaia64ppcppc64sparcx86
0.25.1 ~ ~
sci-chemistry Homepage CNRI ChangeLog Metadata Similar Bugs Forums

sci-chemistry/pymol-plugins-caver

Calculation of pathways from buried cavities to outside solvent in protein structures

*pymol-plugins-caver-2.1.2 (18 Mar 2011)
*pymol-plugins-caver-2.1.1 (18 Mar 2011)
18 Mar 2011; Justin Lecher (jlec)
+pymol-plugins-caver-2.1.1.ebuild, +pymol-plugins-caver-2.1.2.ebuild,
+metadata.xml:
Moved from sci-chemistry/caver to sci-chemistry/pymol-plugins-caver, Version
Bump
alphaamd64armhppaia64ppcppc64sparcx86
2.1.2 ~ ~ ~
2.1.1 ~ ~ ~
sci-chemistry Homepage CAVER ChangeLog Metadata Similar Bugs Forums

sci-chemistry/pymol-plugins-dssp

DSSP Plugin for PyMOL

*pymol-plugins-dssp-110430 (01 May 2011)
01 May 2011; Justin Lecher (jlec)
+pymol-plugins-dssp-110430.ebuild:
Version Bump
alphaamd64armhppaia64ppcppc64sparcx86
110430 ~ ~
110413 ~ ~
110412 ~ ~
sci-chemistry Homepage BSD pymol ChangeLog Metadata Similar Bugs Forums

sci-chemistry/pymol-plugins-dynamics

Molecular dynamics in Pymol

*pymol-plugins-dynamics-1.2.0 (16 May 2013)
16 May 2013; Justin Lecher (jlec)
+pymol-plugins-dynamics-1.2.0.ebuild, +metadata.xml:
New addition on authors request
alphaamd64armhppaia64ppcppc64sparcx86
1.2.0 ~ ~
sci-chemistry Homepage GPL-3 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/pymol-plugins-emovie

eMovie is a plug-in tool for the molecular visualization program PyMOL

*pymol-plugins-emovie-1.0.4 (25 Feb 2010)
25 Feb 2010; Justin Lecher (jlec) <jlec@j-schmitz.net>
+files/1.0.4-indent.patch, +pymol-plugins-emovie-1.0.4.ebuild,
+metadata.xml:
eMovie is a free tool that makes the creation of molecular movies both
easy and intuitive via a breakthrough storyboard interface, similar in
nature to what is used in the creation of traditional movies. eMovie is a
plug-in for PyMOL, a powerful, open source, and multi-platform molecular
graphics program.
alphaamd64armhppaia64ppcppc64sparcx86
1.0.4 ~ ~
sci-chemistry Homepage GPL-2 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/pymol-plugins-msms

GUI for MSMS and displaying its results in PyMOL

22 Mar 2011; Justin Lecher (jlec)
pymol-plugins-msms-100415.ebuild:
Byte-Compile script
alphaamd64armhppaia64ppcppc64sparcx86
100415 ~ ~
sci-chemistry Homepage BSD pymol ChangeLog Metadata Similar Bugs Forums

sci-chemistry/pymol-plugins-promol

Fast and accurate regognition of active sites

20 May 2013; Justin Lecher (jlec)
pymol-plugins-promol-3.0.2.ebuild, pymol-plugins-promol-3.0.2-r1.ebuild:
Change license to a-r-r and RESTRICT=mirror, #465592
alphaamd64armhppaia64ppcppc64sparcx86
3.0.2-r1 ~ ~
3.0.2 ~ ~
sci-chemistry Homepage all-rights-reserved ChangeLog Metadata Similar Bugs Forums

sci-chemistry/pymol-plugins-psico

Pymol ScrIpt COllection

06 Nov 2012; Justin Lecher (jlec) pymol-plugins-psico-3.0.ebuild,
pymol-plugins-psico-3.1.ebuild:
Correct for moving of mmtk from sci-chemistry to sci-libs
alphaamd64armhppaia64ppcppc64sparcx86
3.1 ~ ~
3.0 ~ ~
sci-chemistry Homepage BSD-2 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/rasmol

Molecular Graphics Visualisation Tool

20 Dec 2012; Andreas Schuerch (nativemad) rasmol-2.7.5.2.ebuild:
x86 stable, see bug 438498
alphaamd64armhppaia64ppcppc64sparcx86
2.7.5.2 + + +
sci-chemistry Homepage || ( GPL-2 RASLIC ) ChangeLog Metadata Similar Bugs Forums

sci-chemistry/raster3d

Generation high quality raster images of proteins or other molecules

14 Dec 2012; Ulrich Müller (ulm) raster3d-3.0.2.ebuild:
Fix LICENSE, Artistic License, Version 2.0 according to HOMEPAGE.
alphaamd64armhppaia64ppcppc64sparcx86
3.0.2 + + +
sci-chemistry Homepage Artistic-2 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/reduce

Adds hydrogens to a Protein Data Bank (PDB) molecule structure file

*reduce-3.16.111118 (07 Dec 2012)
07 Dec 2012; Justin Lecher (jlec) +reduce-3.16.111118.ebuild,
metadata.xml:
Version BUmp
alphaamd64armhppaia64ppcppc64sparcx86
3.16.111118 ~ ~ ~
3.14.080821 ~ ~ ~
3.13.080428-r1 + + +
sci-chemistry Homepage richardson ChangeLog Metadata Similar Bugs Forums

sci-chemistry/refmac

Macromolecular crystallographic refinement program

27 Feb 2013; Justin Lecher (jlec) refmac-5.5.0110-r3.ebuild,
refmac-5.6.0119.ebuild:
Add missing dep on virtual/pkgconfig
alphaamd64armhppaia64ppcppc64sparcx86
5.6.0119 M~ M~ M~
5.5.0110-r3 + + +
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sci-chemistry/relax

Molecular dynamics by NMR data analysis

14 May 2013; Justin Lecher (jlec) relax-2.2.5.ebuild:
Add missing dep on dev-python/wxpython
alphaamd64armhppaia64ppcppc64sparcx86
2.2.5 ~ ~
2.2.1
2.1.0 ~ ~
sci-chemistry Homepage GPL-2 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/scala

Scale together multiple observations of reflections

16 Dec 2012; Agostino Sarubbo (ago) scala-3.3.20.ebuild:
Stable for ppc, wrt bug #446742
alphaamd64armhppaia64ppcppc64sparcx86
3.3.20 + + +
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sci-chemistry/sfcheck

Program for assessing the agreement between the atomic model and X-ray data or EM map

19 Oct 2012; Justin Lecher (jlec) sfcheck-7.03.18-r1.ebuild,
metadata.xml:
Remove virtual/fortran and always call fortran-2_pkg_setup as intend by the
updated fortran-2.eclass
alphaamd64armhppaia64ppcppc64sparcx86
7.03.18-r1 + ~ +
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sci-chemistry/shelx

Programs for crystal structure determination from single-crystal diffraction data

19 Oct 2012; Justin Lecher (jlec) shelx-20060317-r1.ebuild,
metadata.xml:
Remove virtual/fortran and always call fortran-2_pkg_setup as intend by the
updated fortran-2.eclass
alphaamd64armhppaia64ppcppc64sparcx86
20060317-r1 + + +
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sci-chemistry/solve-resolve-bin

Automated crystallographic structure solution for MIR, SAD, and MAD

03 Feb 2012; Justin Lecher (jlec) solve-resolve-bin-2.13.ebuild,
metadata.xml:
Correct QA_* , stable x86 tested by me
alphaamd64armhppaia64ppcppc64sparcx86
2.13 + +
sci-chemistry Homepage solve ChangeLog Metadata Similar Bugs Forums

sci-chemistry/sparky

Graphical NMR assignment and integration program for proteins, nucleic acids, and other polymers

29 May 2012; Justin Lecher (jlec) sparky-3.115.ebuild,
metadata.xml:
Fix symlink creation in EAPI=4
alphaamd64armhppaia64ppcppc64sparcx86
3.115 ~ ~
sci-chemistry Homepage sparky ChangeLog Metadata Similar Bugs Forums

sci-chemistry/suitename

The ROC RNA Ontology Consortium consensus RNA backbone nomenclature and conformer-list development

23 Jul 2012; Justin Lecher (jlec) suitename-0.3.070628.ebuild:
Change order of sed, #427476
alphaamd64armhppaia64ppcppc64sparcx86
0.3.070628 ~ ~
sci-chemistry Homepage richardson ChangeLog Metadata Similar Bugs Forums

sci-chemistry/surf

Solvent accesible Surface calculator

11 Apr 2013; Ulrich Müller (ulm) surf-1.0.ebuild:
Fix LICENSE, see README file.
alphaamd64armhppaia64ppcppc64sparcx86
1.0 ~ ~ ~
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sci-chemistry/theseus

maximum likelihood superpositioning and analysis of macromolecular structures

*theseus-2.0.1-r1 (24 Apr 2013)
24 Apr 2013; Justin Lecher (jlec) -theseus-2.0.1.ebuild,
+theseus-2.0.1-r1.ebuild:
The paths in the align script need to be absolute
alphaamd64armhppaia64ppcppc64sparcx86
2.0.1-r1 ~ ~
1.6.2-r1 ~ ~
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sci-chemistry/threeV

3V: Voss Volume Voxelator

30 Oct 2010; Justin Lecher (jlec) threeV-1.2.ebuild:
Keyworded for ~-linux prefix
alphaamd64armhppaia64ppcppc64sparcx86
1.2 ~ ~
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sci-chemistry/tinker

Molecular modeling package that includes force fields, such as AMBER and CHARMM

19 Oct 2012; Justin Lecher (jlec) tinker-5.1.09.ebuild,
tinker-6.ebuild, metadata.xml:
Remove virtual/fortran and always call fortran-2_pkg_setup as intend by the
updated fortran-2.eclass
alphaamd64armhppaia64ppcppc64sparcx86
6 ~ ~
5.1.09 ~ ~
sci-chemistry Homepage Tinker ChangeLog Metadata Similar Bugs Forums

sci-chemistry/tm-align

Quick & Accurate Structural Alignment

*tm-align-20130511 (12 May 2013)
12 May 2013; Justin Lecher (jlec) -tm-align-20130508.ebuild,
+tm-align-20130511.ebuild:
Version BUmp, remove broken version
alphaamd64armhppaia64ppcppc64sparcx86
20130511 ~ ~ ~
20120707 ~ ~ ~
20120124 ~ ~
sci-chemistry Homepage tm-align ChangeLog Metadata Similar Bugs Forums

sci-chemistry/viewmol

Open-source graphical front end for computational chemistry programs

24 Oct 2012; Ulrich Müller (ulm) viewmol-2.4.1-r2.ebuild:
Update dependency after package move from x11-libs/openmotif to
x11-libs/motif.
alphaamd64armhppaia64ppcppc64sparcx86
2.4.1-r2 ~ ~
sci-chemistry Homepage GPL-2 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/vmd

01 Mar 2013; Justin Lecher (jlec) vmd-1.9.1.ebuild,
vmd-1.9.1-r1.ebuild, vmd-1.9.1-r2.ebuild:
Fix tcl/tk API to version 8.5, #451824; Upstream says it will be fixed in
version 1.9.2
alphaamd64armhppaia64ppcppc64sparcx86
1.9.1-r2
1.9.1-r1
1.9.1 ~ ~
sci-chemistry Homepages: ChangeLog Metadata Similar Bugs Forums

sci-chemistry/votca-csg

Votca coarse-graining engine

*votca-csg-1.2.3-r1 (14 Apr 2013)
14 Apr 2013; Christoph Junghans (ottxor)
+votca-csg-1.2.3-r1.ebuild:
added subslot deps
alphaamd64armhppaia64ppcppc64sparcx86
1.2.3-r1 ~ ~
1.2.3 ~ ~
1.2.2 + +
sci-chemistry Homepage Apache-2.0 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/votca-csgapps

Extra applications for votca-csg

26 Dec 2012; Christoph Junghans (ottxor)
votca-csgapps-1.2.2.ebuild, votca-csgapps-1.2.3.ebuild:
use new mercurial.eclass defaults
alphaamd64armhppaia64ppcppc64sparcx86
1.2.3 ~ ~
1.2.2 + +
sci-chemistry Homepage Apache-2.0 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/webmo

Web-based interface to computational chemistry packages

27 Jun 2011; Justin Lecher (jlec) webmo-6.1.010.ebuild,
webmo-7.0.003.ebuild, webmo-8.0.010.ebuild:
Added fetch restriction and dropped keywords
alphaamd64armhppaia64ppcppc64sparcx86
8.0.010
7.0.003
6.1.010
sci-chemistry Homepage WebMO ChangeLog Metadata Similar Bugs Forums

sci-chemistry/wxmacmolplt

Chemical 3D graphics program with GAMESS input builder

04 May 2012; Jeff Horelick (jdhore) wxmacmolplt-7.4.2.ebuild:
dev-util/pkgconfig -> virtual/pkgconfig
alphaamd64armhppaia64ppcppc64sparcx86
7.4.2 ~ ~
sci-chemistry Homepage GPL-2 ChangeLog Metadata Similar Bugs Forums

sci-chemistry/xds-bin

*xds-bin-20120926 (24 Mar 2013)
24 Mar 2013; Justin Lecher (jlec) -xds-bin-20111230.ebuild,
+xds-bin-20120926.ebuild, metadata.xml:
Version Bump, #462730
alphaamd64armhppaia64ppcppc64sparcx86
20120926
sci-chemistry Homepages: ChangeLog Metadata Similar Bugs Forums

sci-chemistry/xdsi

A crude interface for running the XDS

20 May 2013; Justin Lecher (jlec) xdsi-0.92-r1.ebuild:
Change license to a-r-r and RESTRICT=mirror, #470790
alphaamd64armhppaia64ppcppc64sparcx86
0.92-r1 ~ ~
sci-chemistry Homepage all-rights-reserved ChangeLog Metadata Similar Bugs Forums

sci-chemistry/xia2

An automated data reduction system for crystallography

14 Apr 2012; Andreas Schuerch (nativemad) xia2-0.3.3.1.ebuild:
x86 stable, see bug 375917, thanks all.
alphaamd64armhppaia64ppcppc64sparcx86
0.3.4.0 ~ ~ ~
0.3.3.3 ~ ~ ~
0.3.3.1 + ~ +
0.3.1.7 ~ ~ ~
0.3.1.6 ~ ~
0.3.1.0 ~ ~
sci-chemistry Homepage BSD ChangeLog Metadata Similar Bugs Forums

sci-chemistry/xyza2pipe

Cross conversion environment of NMR spectra

*xyza2pipe-20101129 (29 Nov 2010)
29 Nov 2010; Justin Lecher (jlec) +files/20101129-gentoo.patch,
+xyza2pipe-20101129.ebuild, +metadata.xml:
New addition
alphaamd64armhppaia64ppcppc64sparcx86
20101129 ~ ~
sci-chemistry Homepage olivia ChangeLog Metadata Similar Bugs Forums

Last update:
25 May 2013
00:49 UTC

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