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Sun, 20 Nov 2022 21:50:06 GMT (envelope-from git) Date: Sun, 20 Nov 2022 21:50:06 GMT Message-Id: <202211202150.2AKLo6Dk011524@gitrepo.freebsd.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org From: Yuri Victorovich Subject: git: 8eb5a6488a9d - main - science/py-openbabel: New port: Chemical toolbox designed to speak the many languages of chemical data List-Id: Commits to the main branch of the FreeBSD ports repository List-Archive: https://lists.freebsd.org/archives/dev-commits-ports-main List-Help: List-Post: List-Subscribe: List-Unsubscribe: Sender: owner-dev-commits-ports-main@freebsd.org X-BeenThere: dev-commits-ports-main@freebsd.org MIME-Version: 1.0 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: 8bit X-Git-Committer: yuri X-Git-Repository: ports X-Git-Refname: refs/heads/main X-Git-Reftype: branch X-Git-Commit: 8eb5a6488a9d21d24af0c3a4e8f4fd3d12cfd193 Auto-Submitted: auto-generated X-ThisMailContainsUnwantedMimeParts: N The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=8eb5a6488a9d21d24af0c3a4e8f4fd3d12cfd193 commit 8eb5a6488a9d21d24af0c3a4e8f4fd3d12cfd193 Author: Yuri Victorovich AuthorDate: 2022-11-20 21:46:06 +0000 Commit: Yuri Victorovich CommitDate: 2022-11-20 21:50:01 +0000 science/py-openbabel: New port: Chemical toolbox designed to speak the many languages of chemical data --- MOVED | 1 - science/Makefile | 1 + science/py-openbabel/Makefile | 24 ++++++++++++++++++++++++ science/py-openbabel/distinfo | 3 +++ science/py-openbabel/pkg-descr | 17 +++++++++++++++++ 5 files changed, 45 insertions(+), 1 deletion(-) diff --git a/MOVED b/MOVED index 3e6e67825e54..843ac507b6c3 100644 --- a/MOVED +++ b/MOVED @@ -3876,7 +3876,6 @@ java/jdk16|java/openjdk6|2012-12-10|Has expired: Outdated, consider using openjd java/linux-sun-jre15|java/linux-sun-jre16|2012-12-10|Has expired: EOLed upstream since October 2009 java/linux-sun-jdk15|java/linux-sun-jdk16|2012-12-10|Has expired: EOLed upstream since October 2009 java/jdk15-doc|java/jdk16-doc|2012-12-10|Has expired: EOLed upstream since October 2009 -science/py-openbabel||2012-12-11|Merged to science/openbabel www/moodle2|www/moodle23|2012-12-11|Renamed deskutils/horde-hermes|deskutils/horde3-hermes|2012-12-12|Rename of old horde apps deskutils/horde-klutz|deskutils/horde3-klutz|2012-12-12|Rename of old horde apps diff --git a/science/Makefile b/science/Makefile index 4b5cb25529d7..fd0c77a0d89f 100644 --- a/science/Makefile +++ b/science/Makefile @@ -351,6 +351,7 @@ SUBDIR += py-nilearn SUBDIR += py-obspy SUBDIR += py-oddt + SUBDIR += py-openbabel SUBDIR += py-openpiv SUBDIR += py-paida SUBDIR += py-paramz diff --git a/science/py-openbabel/Makefile b/science/py-openbabel/Makefile new file mode 100644 index 000000000000..6755088090aa --- /dev/null +++ b/science/py-openbabel/Makefile @@ -0,0 +1,24 @@ +PORTNAME= openbabel +DISTVERSION= 3.1.1.1 +CATEGORIES= science # chemistry +MASTER_SITES= CHEESESHOP +PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Chemical toolbox designed to speak the many languages of chemical data +WWW= https://openbabel.org/wiki/Main_Page + +LICENSE= GPLv2+ + +BUILD_DEPENDS= swig:devel/swig +LIB_DEPENDS= libopenbabel.so:science/openbabel + +USES= python +USE_PYTHON= distutils autoplist + +BINARY_ALIAS= python=${PYTHON_CMD} + +post-install: + @${STRIP_CMD} ${STAGEDIR}${PYTHON_SITELIBDIR}/openbabel/_openbabel${PYTHON_EXT_SUFFIX}.so + +.include diff --git a/science/py-openbabel/distinfo b/science/py-openbabel/distinfo new file mode 100644 index 000000000000..0c674328b335 --- /dev/null +++ b/science/py-openbabel/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1668939398 +SHA256 (openbabel-3.1.1.1.tar.gz) = bb7f8cad15f3a208f4869d7943cbb14eb7125372eba397588f207f8d19e78373 +SIZE (openbabel-3.1.1.1.tar.gz) = 82811 diff --git a/science/py-openbabel/pkg-descr b/science/py-openbabel/pkg-descr new file mode 100644 index 000000000000..64924c77f4bc --- /dev/null +++ b/science/py-openbabel/pkg-descr @@ -0,0 +1,17 @@ +Open Babel is a project designed to pick up where Babel left off, as a +cross-platform program and library designed to interconvert between many +file formats used in molecular modeling and computational chemistry. + +Features currently include: + * A huge variety of common chemical file formats + * Recognition of file type based on filename extension + * SMARTS matcher + * Flexible atom typer + * Gasteiger partial charge calculation + * Hydrogen addition and deletion + * Automatic feature perception (rings, hybridization, aromaticity) + * Multiple conformer storage within molecules + * Command line interface development class + * Bitvector class + * Open-source/Free Software under the GNU General Public License + * Cross platform (Windows, Linux, Mac OS X, SGI, Solaris, Dreamcast...)