diff options
| author | Yuri Victorovich <yuri@FreeBSD.org> | 2022-11-20 21:46:06 +0000 |
|---|---|---|
| committer | Yuri Victorovich <yuri@FreeBSD.org> | 2022-11-20 21:50:01 +0000 |
| commit | 8eb5a6488a9d21d24af0c3a4e8f4fd3d12cfd193 (patch) | |
| tree | 02bc79afb7e596f443d79bbe0409d066b0e95d5d | |
| parent | 64d089e01b2fd12f99b358a8e9c3185359570fd3 (diff) | |
science/py-openbabel: New port: Chemical toolbox designed to speak the many languages of chemical data
| -rw-r--r-- | MOVED | 1 | ||||
| -rw-r--r-- | science/Makefile | 1 | ||||
| -rw-r--r-- | science/py-openbabel/Makefile | 24 | ||||
| -rw-r--r-- | science/py-openbabel/distinfo | 3 | ||||
| -rw-r--r-- | science/py-openbabel/pkg-descr | 17 |
5 files changed, 45 insertions, 1 deletions
@@ -3876,7 +3876,6 @@ java/jdk16|java/openjdk6|2012-12-10|Has expired: Outdated, consider using openjd java/linux-sun-jre15|java/linux-sun-jre16|2012-12-10|Has expired: EOLed upstream since October 2009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 <bsd.port.mk> 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...) |