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authorYuri Victorovich <yuri@FreeBSD.org>2022-11-20 21:46:06 +0000
committerYuri Victorovich <yuri@FreeBSD.org>2022-11-20 21:50:01 +0000
commit8eb5a6488a9d21d24af0c3a4e8f4fd3d12cfd193 (patch)
tree02bc79afb7e596f443d79bbe0409d066b0e95d5d
parent64d089e01b2fd12f99b358a8e9c3185359570fd3 (diff)
downloadports-8eb5a6488a9d21d24af0c3a4e8f4fd3d12cfd193.tar.gz
ports-8eb5a6488a9d21d24af0c3a4e8f4fd3d12cfd193.zip
science/py-openbabel: New port: Chemical toolbox designed to speak the many languages of chemical data
-rw-r--r--MOVED1
-rw-r--r--science/Makefile1
-rw-r--r--science/py-openbabel/Makefile24
-rw-r--r--science/py-openbabel/distinfo3
-rw-r--r--science/py-openbabel/pkg-descr17
5 files changed, 45 insertions, 1 deletions
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@@ -3876,7 +3876,6 @@ java/jdk16|java/openjdk6|2012-12-10|Has expired: Outdated, consider using openjd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 <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...)