git: 8eb5a6488a9d - main - science/py-openbabel: New port: Chemical toolbox designed to speak the many languages of chemical data

The branch main has been updated by yuri:

URL: https://cgit.FreeBSD.org/ports/commit/?id=8eb5a6488a9d21d24af0c3a4e8f4fd3d12cfd193

commit 8eb5a6488a9d21d24af0c3a4e8f4fd3d12cfd193
Author:     Yuri Victorovich <yuri@FreeBSD.org>
AuthorDate: 2022-11-20 21:46:06 +0000
Commit:     Yuri Victorovich <yuri@FreeBSD.org>
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@@ -3876,7 +3876,6 @@ java/jdk16|java/openjdk6|2012-12-10|Has expired: Outdated, consider using openjd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 <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...)