Python Bindings for openbabel, writing by rei4dan

(Portage version: 2.2.0_alpha28/cvs/Linux x86_64)

5 files changed, 103 insertions, 0 deletions

diff --git a/sci-chemistry/openbabel-python/ChangeLog b/sci-chemistry/openbabel-python/ChangeLog
new file mode 100644
index 000000000000..e881865288d5
--- /dev/null
+++ b/sci-chemistry/openbabel-python/ChangeLog
@@ -0,0 +1,11 @@
+# ChangeLog for sci-chemistry/openbabel-python
+# Copyright 1999-2011 Gentoo Foundation; Distributed under the GPL v2
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/openbabel-python/ChangeLog,v 1.1 2011/03/26 15:34:19 jlec Exp $
+
+*openbabel-python-2.3.0 (26 Mar 2011)
+
+  26 Mar 2011; Justin Lecher <jlec@gentoo.org> +openbabel-python-2.3.0.ebuild,
+  +files/openbabel-python-2.3.0-py3_iterator.patch,
+  +files/openbabel-python-2.3.0-wrap_OBInternalCoord.patch, +metadata.xml:
+  Python Bindings for openbabel, writing by rei4dan
+
diff --git a/sci-chemistry/openbabel-python/files/openbabel-python-2.3.0-py3_iterator.patch b/sci-chemistry/openbabel-python/files/openbabel-python-2.3.0-py3_iterator.patch
new file mode 100644
index 000000000000..7efc0cab8dca
--- /dev/null
+++ b/sci-chemistry/openbabel-python/files/openbabel-python-2.3.0-py3_iterator.patch
@@ -0,0 +1,12 @@
+--- scripts/openbabel-python.i	2010-08-16 15:05:20.000000000 +0300
++++ scripts/openbabel-python.i	2011-02-27 14:18:17.000000000 +0200
+@@ -316,6 +316,9 @@
+     def __iter__(self):
+         return self
+ 
++    def __next__(self):
++        return self.next()
++
+     def next(self):
+         if not self.finished:
+             b = self.iter.__ref__()
diff --git a/sci-chemistry/openbabel-python/files/openbabel-python-2.3.0-wrap_OBInternalCoord.patch b/sci-chemistry/openbabel-python/files/openbabel-python-2.3.0-wrap_OBInternalCoord.patch
new file mode 100644
index 000000000000..93461892995b
--- /dev/null
+++ b/sci-chemistry/openbabel-python/files/openbabel-python-2.3.0-wrap_OBInternalCoord.patch
@@ -0,0 +1,10 @@
+--- scripts/openbabel-python.i	2010-08-16 15:05:20.000000000 +0300
++++ scripts/openbabel-python.i	2011-02-25 22:46:08.000000000 +0200
+@@ -120,6 +120,7 @@
+ VECTORTEMPLATE_WRAP(OBRing, OpenBabel::OBRing)
+ VECTORTEMPLATE_WRAP(pOBRing, OpenBabel::OBRing*)
+ VECTORTEMPLATE_WRAP(pOBGenericData, OpenBabel::OBGenericData*)
++VECTORTEMPLATE_WRAP(pOBInternalCoord, OpenBabel::OBInternalCoord*)
+ 
+ }
+ 
diff --git a/sci-chemistry/openbabel-python/metadata.xml b/sci-chemistry/openbabel-python/metadata.xml
new file mode 100644
index 000000000000..78a71057d3ed
--- /dev/null
+++ b/sci-chemistry/openbabel-python/metadata.xml
@@ -0,0 +1,12 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
+<pkgmetadata>
+<herd>sci-chemistry</herd>
+<longdescription>
+OpenBabel 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. This package enables
+to access OpenBabel library from Python programs.
+</longdescription>
+</pkgmetadata>
diff --git a/sci-chemistry/openbabel-python/openbabel-python-2.3.0.ebuild b/sci-chemistry/openbabel-python/openbabel-python-2.3.0.ebuild
new file mode 100644
index 000000000000..0a7aa1ff24e8
--- /dev/null
+++ b/sci-chemistry/openbabel-python/openbabel-python-2.3.0.ebuild
@@ -0,0 +1,58 @@
+# Copyright 1999-2011 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/openbabel-python/openbabel-python-2.3.0.ebuild,v 1.1 2011/03/26 15:34:19 jlec Exp $
+
+EAPI="3"
+
+PYTHON_DEPEND="2"
+SUPPORT_PYTHON_ABIS="1"
+PYTHON_MODNAME="openbabel.py pybel.py"
+
+inherit cmake-utils eutils distutils
+
+DESCRIPTION="Python bindings for OpenBabel (including Pybel)"
+HOMEPAGE="http://openbabel.sourceforge.net/"
+SRC_URI="mirror://sourceforge/openbabel/openbabel-${PV}.tar.gz"
+
+KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux"
+SLOT="0"
+LICENSE="GPL-2"
+IUSE=""
+
+RDEPEND="
+	dev-cpp/eigen:2
+	dev-libs/libxml2:2
+	!sci-chemistry/babel
+	~sci-chemistry/openbabel-${PV}
+	sys-libs/zlib"
+DEPEND="${RDEPEND}
+	=dev-lang/swig-2.0.1
+	dev-util/cmake"
+
+S="${WORKDIR}"/openbabel-${PV}
+
+DISTUTILS_SETUP_FILES="${S}/scripts/python/setup.py"
+
+src_prepare() {
+	epatch \
+		"${FILESDIR}"/${P}-wrap_OBInternalCoord.patch \
+		"${FILESDIR}"/${P}-py3_iterator.patch
+}
+
+src_configure() {
+	local mycmakeargs="-DPYTHON_BINDINGS=ON"
+	mycmakeargs="${mycmakeargs}
+		-DRUN_SWIG=ON"
+	cmake-utils_src_configure
+}
+
+src_compile() {
+	cmake-utils_src_compile _openbabel
+	cd "${WORKDIR}/${P}_build/scripts"
+	distutils_src_compile
+}
+
+src_install() {
+	cd "${WORKDIR}/${P}_build/scripts"
+	distutils_src_install
+}