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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 | |
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.
-rw-r--r-- | licenses/open3dqsar | 120 | ||||
-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 |
4 files changed, 187 insertions, 0 deletions
diff --git a/licenses/open3dqsar b/licenses/open3dqsar new file mode 100644 index 0000000..5307c7d --- /dev/null +++ b/licenses/open3dqsar @@ -0,0 +1,120 @@ +Open3DQSAR version 1.x + +An open-source software aimed at high-throughput +chemometric analysis of molecular interaction fields + +Copyright 2009, 2010 Paolo Tosco, Thomas Balle +All rights reserved + + +Open3DQSAR version 1.x SOFTWARE LICENSE AGREEMENT + +This License Agreement is a legal agreement between you, the end user +(either an individual or an entity), and the copyright holders Paolo Tosco +and Thomas Balle. This License Agreement is valid for Open3DQSAR version +1.0 and all subsequent releases bearing "1" as the first version number, +followed by any combination of alphanumeric characters, as collectively +indicated by the "1.x" code. + +GRANT OF LICENSE + +The copyright holders of Open3DQSAR version 1.x, Paolo Tosco and Thomas +Balle, grant, and you hereby accept, a non-exclusive license to use the +Open3DQSAR version 1.x software product ("Software") to the extent of +their rights and in accordance with the terms of this Agreement. This +licensed copy of the Software may only be used on computers at your +site by you and members of your organization at your site who have read +and agreed to this license. You may install the Software on computers +at your site for your own use or use by members of your organization +at your site. You may not distribute copies of the Software to others +outside of your site. You may make only those copies of the Software +which are necessary to install and use it as permitted by this Agreement, +or are for purposes of backup and archival records. + +LOCATION RESTRICTIONS + +The copyright holders of Open3DQSAR version 1.x, Paolo Tosco and Thomas +Balle, explicitly forbid the use and distribution of the Software in +the following countries: + +- Austria +- Belgium +- Denmark +- France +- Germany +- Great Britain +- Greece +- Italy +- Liechtenstein +- Luxembourg +- Netherlands +- Sweden +- Switzerland + +This geographical restriction is due to the existence in the +aforementioned countries of a valid patent owned by a third-party +which protects some of the methodologies used by the Software. Use and +distribution of the Software in those countries may constitute patent +infringement, and therefore is explicitly forbidden by the copyright +holders. + +OWNERSHIP + +This ownership is protected by copyright laws and by international +treaty provisions. + +MODIFICATIONS AND DERIVATIVE WORKS + +You may modify the software, and use it to create derivative works, +for your internal use at the site covered by this License. You may not +distribute such modified or derivative software to others outside of +your site without written permission. + +REPORTS OF PUBLICATIONS + +You agree to acknowledge use of the Software in any reports or +publications of results obtained with the Software, citing the following +publication: +Tosco, P.; Balle, T. "Open3DQSAR: a new open-source software aimed at +high-throughput chemometric analysis of molecular interaction fields", +J. Mol. Model. 2010, xx, yyy-zzz. + +ASSIGNMENT RESTRICTIONS + +You shall not use the Software (or any part thereof) in connection with +the provision of consultancy, modeling or other services, whether for +value or otherwise, on behalf of any third party who does not hold a +current valid Open3DQSAR version 1.x Software License Agreement. You +shall not use the Software to write other software that duplicates the +functionality of the Software. You shall not rent, lease, or otherwise +sublet the Software or any part thereof. + +LIMITED WARRANTY + +The Licensee acknowledges that Paolo Tosco and Thomas Balle (the +Licensors) make no warranty, expressed or implied, that the program +will function without error, or in any particular hardware environment, +or so as to generate any particular function or result. This software is +provided by the Licensors "as is" and any express or implied warranties, +including, but not limited to, the implied warranties of merchantability +and fitness for a particular purpose are disclaimed. In no event shall +the Licensors be liable for any direct, indirect, incidental, special, +exemplary, or consequential damages (including, but not limited to, +procurement of substitute goods or services; loss of use, data, or +profits; or business interruption) however caused and on any theory of +liability, whether in contract, strict liability, or tort (including +negligence or otherwise) arising in any way out of the use of this +software, even if advised of the possibility of such damage. + + +For further information, please contact: + +Paolo Tosco, PhD +Dipartimento di Scienza e Tecnologia del Farmaco +Universita' degli Studi di Torino +Via Pietro Giuria, 9 +10125 Torino (Italy) +Phone: +39 011 670 7680 +Mobile: +39 348 553 7206 +Fax: +39 011 670 7687 +E-mail: paolo.tosco@unito.it 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 +} |