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author | Donnie Berkholz <dberkholz@gentoo.org> | 2010-06-14 15:06:24 -0500 |
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committer | Donnie Berkholz <dberkholz@gentoo.org> | 2010-06-14 15:06:24 -0500 |
commit | b465533c7cc7e76c6cfbd9d951ba3bf15838fb48 (patch) | |
tree | 8da00fb536075da71a7ba7e158955474130011f3 /sci-chemistry | |
parent | Initial aggdraw ebuild; high-quality, antialiased, subpixel Python drawing. (diff) | |
download | dberkholz-b465533c7cc7e76c6cfbd9d951ba3bf15838fb48.tar.gz dberkholz-b465533c7cc7e76c6cfbd9d951ba3bf15838fb48.tar.bz2 dberkholz-b465533c7cc7e76c6cfbd9d951ba3bf15838fb48.zip |
open3dqsar: New package for pharmacophore detection.
QSAR is quantitative structure-activity relationships, which are used in
structure-based drug design to explain which atomic interactions are
important.
Diffstat (limited to 'sci-chemistry')
-rw-r--r-- | sci-chemistry/open3dqsar/Manifest | 3 | ||||
-rw-r--r-- | sci-chemistry/open3dqsar/open3dqsar-1.2.ebuild | 39 | ||||
-rw-r--r-- | sci-chemistry/open3dqsar/open3dqsar-1.2.ebuild~ | 25 |
3 files changed, 67 insertions, 0 deletions
diff --git a/sci-chemistry/open3dqsar/Manifest b/sci-chemistry/open3dqsar/Manifest new file mode 100644 index 0000000..081501b --- /dev/null +++ b/sci-chemistry/open3dqsar/Manifest @@ -0,0 +1,3 @@ +DIST open3dqsar-1.2.tar.gz 6423763 RMD160 5235b871873b45a01c9fe53c31bad99d163e4d08 SHA1 808c2130c82f0651771649f0407ee8758e80b948 SHA256 71a57e87a7e636d38033fc1e586341ea4f0bb63a65b7a5ad3c2a7ae530aa0e08 +EBUILD open3dqsar-1.2.ebuild 827 RMD160 f669a8810b55f0470b3e03509df46adfde6843f5 SHA1 e1f63996db4b62246ef56cc113d7c369a3334f9b SHA256 c6d2dbed063dedad414bceb9380bcd3bfe742d449e4881c6ef77acaad93c5323 +MISC open3dqsar-1.2.ebuild~ 470 RMD160 6cbbdd58c29cc83a54832122b68d33c9cc5c4abe SHA1 f3cb30507d088ade8b98b54afb03f742cfac6087 SHA256 942bf9073b84c873d59686251bcef69ddf2066df98350243415657429de4f2bf diff --git a/sci-chemistry/open3dqsar/open3dqsar-1.2.ebuild b/sci-chemistry/open3dqsar/open3dqsar-1.2.ebuild new file mode 100644 index 0000000..4c77d32 --- /dev/null +++ b/sci-chemistry/open3dqsar/open3dqsar-1.2.ebuild @@ -0,0 +1,39 @@ +# Copyright 1999-2010 Gentoo Foundation +# Distributed under the terms of the GNU General Public License v2 +# $Header: $ + +EAPI=2 + +inherit autotools + +DESCRIPTION="Pharmacophore exploration by high-throughput chemometric analysis of molecular interaction fields (MIFs)" +HOMEPAGE="http://www.open3dqsar.org/" +SRC_URI="${P}.tar.gz" +LICENSE="${PN}" +SLOT="0" +KEYWORDS="~amd64" +IUSE="" +RESTRICT="fetch" +RDEPEND="virtual/blas + virtual/lapack" +DEPEND="${RDEPEND}" + +pkg_nofetch() { + elog "Register at ${HOMEPAGE}, then download ${SRC_URI} and place it in ${DISTDIR}." +} + +src_prepare () { + eautoreconf || die +} + +src_configure() { + # --with-atlas just makes it look for a generic blas/cblas/lapack interface + econf \ + --with-atlas \ + || die +} + +src_install() { + emake DESTDIR="${D}" install || die + dodoc AUTHORS ChangeLog README || die +} diff --git a/sci-chemistry/open3dqsar/open3dqsar-1.2.ebuild~ b/sci-chemistry/open3dqsar/open3dqsar-1.2.ebuild~ new file mode 100644 index 0000000..b88ce8f --- /dev/null +++ b/sci-chemistry/open3dqsar/open3dqsar-1.2.ebuild~ @@ -0,0 +1,25 @@ +# Copyright 1999-2010 Gentoo Foundation +# Distributed under the terms of the GNU General Public License v2 +# $Header: $ + +inherit eutils + +DESCRIPTION="" +HOMEPAGE="" +SRC_URI="${P}.tar.gz" +LICENSE="" +SLOT="0" +KEYWORDS="~amd64" +IUSE="" +RESTRICT="fetch" +RDEPEND="" +DEPEND="${RDEPEND}" + +pkg_nofetch() { + elog "Register at ${HOMEPAGE}, then download ${SRC_URI} and place it in ${DISTDIR}." +} + +src_install() { + emake DESTDIR="${D}" install || die + dodoc AUTHORS README || die +} |