sci-chemistry / openbabel

Interconverts file formats used in molecular modeling

Official package sites : https://openbabel.org/ ·

Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It's an open, collaborative project allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas.

v9999 :: 0/7.0.0 :: gentoo

Modified
License
GPL-2
USE flags
doc examples inchi json minimal openmp perl png python test wxwidgets

v3.1.1_p20210225 :: 0/7.0.0 :: gentoo

Modified
License
GPL-2
Keywords
amd64 x86 ~amd64-linux ~arm ~ppc-macos ~x86-linux
USE flags
doc examples inchi json minimal openmp perl png python test wxwidgets

General

doc
Add extra documentation (API, Javadoc, etc). It is recommended to enable per package instead of globally
examples
Install examples, usually source code
inchi
Build support for IUPAC International Chemical Identifier format
json
Build support for JSON formats (ChemDoodle, PubChem, etc...)
minimal
Install a very minimal build (disables, for example, plugins, fonts, most drivers, non-critical features)
openmp
Build support for the OpenMP (support parallel computing), requires >=sys-devel/gcc-4.2 built with USE="openmp"
perl
Add optional support/bindings for the Perl language
png
Add support for libpng (PNG images)
python
Add optional support/bindings for the Python language
test
Enable dependencies and/or preparations necessary to run tests (usually controlled by FEATURES=test but can be toggled independently)
wxwidgets
Add support for wxWidgets/wxGTK GUI toolkit

cpu_flags_arm

neon
Use the NEON (ASIMD) instruction set

cpu_flags_x86

sse2
Use the SSE2 instruction set
sse4_2
Enable SSE4.2 instruction support

python_targets

python3_10
Build with Python 3.10
python3_8
Build with Python 3.8
python3_9
Build with Python 3.9

dev-cpp / eigen : C++ template library for linear algebra

dev-lang / perl : Larry Wall's Practical Extraction and Report Language

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

dev-libs / libxml2 : XML C parser and toolkit

dev-libs / rapidjson : A fast JSON parser/generator for C++ with both SAX/DOM style API

sci-libs / inchi : Program and library for generating standard and non-standard InChI and InChIKeys

sys-libs / zlib : Standard (de)compression library

x11-libs / cairo : A vector graphics library with cross-device output support

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

dev-cpp / eigen : C++ template library for linear algebra

dev-lang / perl : Larry Wall's Practical Extraction and Report Language

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

dev-libs / libxml2 : XML C parser and toolkit

dev-libs / rapidjson : A fast JSON parser/generator for C++ with both SAX/DOM style API

sci-libs / inchi : Program and library for generating standard and non-standard InChI and InChIKeys

sys-libs / zlib : Standard (de)compression library

x11-libs / cairo : A vector graphics library with cross-device output support

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

kde-apps / kalzium : Periodic table of the elements

sci-chemistry / gnome-chemistry-utils : Programs and library containing GTK widgets and C++ classes related to chemistry

sci-chemistry / molsketch : A drawing tool for 2D molecular structures

778851
sci-chemistry/openbabel-2.4.1-r2 fails tests
Repository mirror & CI · gentoo
Merge updates from master
Sam James · gentoo
sci-chemistry/openbabel: fix build with GCC 12
Closes: https://bugs.gentoo.org/851510 Signed-off-by: Sam James <sam@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
David Seifert · gentoo
sci-chemistry/openbabel: [QA] use tc-check-openmp correctly
Signed-off-by: David Seifert <soap@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Sam James · gentoo
sci-chemistry/openbabel: fix WhitespaceFound
Signed-off-by: Sam James <sam@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Andreas Sturmlechner · gentoo
sci-chemistry/openbabel: Drop 2.4.1-r2
Bug: https://bugs.gentoo.org/834115 Package-Manager: Portage-3.0.30, Repoman-3.0.3 Signed-off-by: Andreas Sturmlechner <asturm@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Jakov Smolić · gentoo
sci-chemistry/openbabel: Stabilize 3.1.1_p20210225 x86, #834115
Signed-off-by: Jakov Smolić <jsmolic@gentoo.org>
Jakov Smolić · gentoo
sci-chemistry/openbabel: Stabilize 3.1.1_p20210225 amd64, #834115
Signed-off-by: Jakov Smolić <jsmolic@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Andrew Ammerlaan · gentoo
sci-chemistry/openbabel: bump EAPI=8, add python310
Package-Manager: Portage-3.0.28, Repoman-3.0.3 Signed-off-by: Andrew Ammerlaan <andrewammerlaan@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Andreas Sturmlechner · gentoo
sci-chemistry/openbabel: Drop 2.4.1-r1
Package-Manager: Portage-3.0.28, Repoman-3.0.3 Signed-off-by: Andreas Sturmlechner <asturm@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Sam James · gentoo
sci-chemistry/openbabel: Stabilize 2.4.1-r2 x86, #722860
Signed-off-by: Sam James <sam@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Agostino Sarubbo · gentoo
sci-chemistry/openbabel: amd64 stable wrt bug #722860
Package-Manager: Portage-3.0.13, Repoman-3.0.2 RepoMan-Options: --include-arches="amd64" Signed-off-by: Agostino Sarubbo <ago@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Pacho Ramos · gentoo
sci-chemistry/openbabel: Fix gcc10 build and use wxGTK:gtk3.0
Thanks-to: Michelangelo Scopelliti Bug: https://bugs.gentoo.org/722860 Package-Manager: Portage-3.0.17, Repoman-3.0.2 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
Peter Levine · gentoo
sci-chemistry/openbabel: Bump openbabel-3.1.1_p20210225
Closes: https://bugs.gentoo.org/664124 Closes: https://bugs.gentoo.org/716208 Closes: https://bugs.gentoo.org/722860 Closes: https://bugs.gentoo.org/723434 Closes: https://bugs.gentoo.org/766003 Closes: https://bugs.gentoo.org/770493 Package-Manager: Portage-3.0.17, Repoman-3.0.2 Signed-off-by: Peter Levine <plevine457@gmail.com> Closes: https://github.com/gentoo/gentoo/pull/16182 Signed-off-by: Andrew Ammerlaan <andrewammerlaan@gentoo.org>
Peter Levine · gentoo
sci-chemistry/openbabel: Add openbabel-9999
Add an up-to-date live ebuild with a templated versioning scheme, and match the bindings to USE flags. Package-Manager: Portage-3.0.17, Repoman-3.0.2 Signed-off-by: Peter Levine <plevine457@gmail.com> Signed-off-by: Andrew Ammerlaan <andrewammerlaan@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Jakov Smolic · gentoo
sci-chemistry/openbabel: Remove old
Signed-off-by: Jakov Smolic <jakov.smolic@sartura.hr> Signed-off-by: David Seifert <soap@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Agostino Sarubbo · gentoo
sci-chemistry/openbabel: amd64 stable wrt bug #757912
Package-Manager: Portage-3.0.9, Repoman-3.0.2 RepoMan-Options: --include-arches="amd64" Signed-off-by: Agostino Sarubbo <ago@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Thomas Deutschmann · gentoo
sci-chemistry/openbabel: x86 stable (bug #757912)
Package-Manager: Portage-3.0.10, Repoman-3.0.2 Signed-off-by: Thomas Deutschmann <whissi@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
David Seifert · gentoo
sci-chemistry/openbabel: Inherit optfeature.eclass
Package-Manager: Portage-3.0.5, Repoman-3.0.1 Signed-off-by: David Seifert <soap@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
David Seifert · gentoo
sci-chemistry/openbabel: [QA] inherit toolchain-funcs.eclass directly
Package-Manager: Portage-2.3.88, Repoman-2.3.20 Signed-off-by: David Seifert <soap@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
Pacho Ramos · gentoo
sci-chemistry/openbabel: Fix openmp support, add a desktop file.
Closes: https://bugs.gentoo.org/659148 Package-Manager: Portage-2.3.76, Repoman-2.3.17 Signed-off-by: Pacho Ramos <pacho@gentoo.org>
Repository mirror & CI · gentoo
Merge updates from master
Andreas Sturmlechner · gentoo
sci-chemistry/openbabel: Drop 2.3.2-r1
Signed-off-by: Andreas Sturmlechner <asturm@gentoo.org> Package-Manager: Portage-2.3.51, Repoman-2.3.11
Sergei Trofimovich · gentoo
sci-chemistry/openbabel: allow gcc-8, bug #654800
openbabel explicitly whitelists list of major GCC versions. The change by Milan allow gcc-8. Newer upstream versions fixed the code to handle in in a more generic way: https://github.com/openbabel/openbabel/commit/00120f89cf62b121c30d0b2a891b159e19b53624 Fixed-by: milan hodoscek Closes: https://bugs.gentoo.org/654800 Package-Manager: Portage-2.3.36, Repoman-2.3.9
Michael Palimaka · gentoo
sci-chemistry/openbabel: stabilise 2.4.1 for x86
Bug: https://bugs.gentoo.org/625088 Package-Manager: Portage-2.3.8, Repoman-2.3.3
Matt Turner · gentoo
sci-chemistry/openbabel-2.4.1: dropped ppc keywords, bug 625088
Tobias Klausmann · gentoo
sci-chemistry/openbabel-2.4.1-r0: amd64 stable
Gentoo-Bug: 625088
Justin Lecher · gentoo
sci-chemistry/openbabel: Fix API doc installation
Gentoo-Bug: https://bugs.gentoo.org/show_bug.cgi?id=619140 Package-Manager: Portage-2.3.6, Repoman-2.3.2 Signed-off-by: Justin Lecher <jlec@gentoo.org>
Justin Lecher · gentoo
sci-chemistry/openbabel: Version Bump
which fixes build problems with earlier versions Gentoo-Bug: https://bugs.gentoo.org/show_bug.cgi?id=618402 Gentoo-Bug: https://bugs.gentoo.org/show_bug.cgi?id=618414 Gentoo-Bug: https://bugs.gentoo.org/show_bug.cgi?id=618542 Package-Manager: Portage-2.3.5, Repoman-2.3.2 Signed-off-by: Justin Lecher <jlec@gentoo.org>
Justin Lecher · gentoo
sci-chemistry/openbabel: Backport Fix for gcc 6/7
Gentoo-Bug: https://bugs.gentoo.org/show_bug.cgi?id=594154 Package-Manager: Portage-2.3.5, Repoman-2.3.2 Signed-off-by: Justin Lecher <jlec@gentoo.org>
Robin H. Johnson · gentoo
Drop $Id$ per council decision in bug #611234.
Signed-off-by: Robin H. Johnson <robbat2@gentoo.org>
Justin Lecher · gentoo
sci-chemistry/openbabel: Only configure WxGtk with USE=wxwidgets
Gentoo-Bug: https://bugs.gentoo.org/show_bug.cgi?id=565040 Package-Manager: portage-2.2.23 Signed-off-by: Justin Lecher <jlec@gentoo.org>
Justin Lecher · gentoo
sci-chemistry/openbabel: Drop old
obsoletes Gentoo-Bug: https://bugs.gentoo.org/show_bug.cgi?id=449852 Gentoo-Bug: https://bugs.gentoo.org/show_bug.cgi?id=553104 Package-Manager: portage-2.2.23 Signed-off-by: Justin Lecher <jlec@gentoo.org>
Agostino Sarubbo · gentoo
sci-chemistry/openbabel: ppc stable wrt bug #564280
Package-Manager: portage-2.2.20.1 RepoMan-Options: --include-arches="ppc"
Mikle Kolyada · gentoo
sci-chemistry/openbabel: x86 stable wrt bug #564280
Package-Manager: portage-2.2.20.1
Agostino Sarubbo · gentoo
sci-chemistry/openbabel: amd64 stable wrt bug #564280
Package-Manager: portage-2.2.20.1 RepoMan-Options: --include-arches="amd64"
Justin Lecher · gentoo
sci-chemistry/openbabel: Fix for gcc-5
convert mycmakeargs to be an array Package-Manager: portage-2.2.23 Signed-off-by: Justin Lecher <jlec@gentoo.org>
Pacho Ramos · gentoo
sci-chemistry/openbabel: Support wxGTK:3.0
Package-Manager: portage-2.2.23
Dion Moult · gentoo
profiles: mask sci-chemistry/babel for removal. Bug #552284
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