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Port details
py-openbabel Chemical toolbox designed to speak the many languages of chemical data
3.1.1.1_1 science on this many watch lists=2 search for ports that depend on this port Find issues related to this port Report an issue related to this port View this port on Repology. pkg-fallout 3.1.1.1Version of this port present on the latest quarterly branch.
Maintainer: yuri@FreeBSD.org search for ports maintained by this maintainer
Port Added: 2008-07-19 14:01:08
Last Update: 2025-03-08 04:05:21
Commit Hash: 06a08e6
People watching this port, also watch:: jdictionary, py311-Automat, py311-python-gdsii, py311-PyOpenGL, p5-Sane
License: GPLv2+
WWW:
https://openbabel.org/wiki/Main_Page
Description:
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...)
Homepage    cgit ¦ Codeberg ¦ GitHub ¦ GitLab ¦ SVNWeb

Manual pages:
FreshPorts has no man page information for this port.
pkg-plist: as obtained via: make generate-plist
There is no configure plist information for this port.
Dependency lines:
  • ${PYTHON_PKGNAMEPREFIX}openbabel>0:science/py-openbabel@${PY_FLAVOR}
To install the port:
cd /usr/ports/science/py-openbabel/ && make install clean
To add the package, run one of these commands:
  • pkg install science/py-openbabel
  • pkg install py311-openbabel
NOTE: If this package has multiple flavors (see below), then use one of them instead of the name specified above.
NOTE: This is a Python port. Instead of py311-openbabel listed in the above command, you can pick from the names under the Packages section.
PKGNAME: py311-openbabel
Package flavors (<flavor>: <package>)
  • py311: py311-openbabel
distinfo:
TIMESTAMP = 1668939398 SHA256 (openbabel-3.1.1.1.tar.gz) = bb7f8cad15f3a208f4869d7943cbb14eb7125372eba397588f207f8d19e78373 SIZE (openbabel-3.1.1.1.tar.gz) = 82811
Packages (timestamps in pop-ups are UTC):
py39-openbabel
ABIaarch64amd64armv6armv7i386powerpcpowerpc64powerpc64le
FreeBSD:13:latest--------
FreeBSD:13:quarterly------3.1.1.13.1.1.1
FreeBSD:14:latest--------
FreeBSD:14:quarterly------3.1.1.13.1.1.1
FreeBSD:15:latest--n/a-n/a-3.1.1.1-
 

py311-openbabel
ABIaarch64amd64armv6armv7i386powerpcpowerpc64powerpc64le
FreeBSD:13:latest3.1.1.1_13.1.1.1_1------
FreeBSD:13:quarterly3.1.1.1_13.1.1.1_1-3.1.1.1----
FreeBSD:14:latest3.1.1.1_1-------
FreeBSD:14:quarterly3.1.1.1--3.1.1.1----
FreeBSD:15:latest3.1.1.1_13.1.1.1_1n/a-n/a---
 

Dependencies
NOTE: FreshPorts displays only information on required and default dependencies. Optional dependencies are not covered.
Build dependencies:
  1. swig : devel/swig
  2. py311-setuptools>=63.1.0 : devel/py-setuptools@py311
  3. python3.11 : lang/python311
Test dependencies:
  1. python3.11 : lang/python311
Runtime dependencies:
  1. python3.11 : lang/python311
Library dependencies:
  1. libopenbabel.so : science/openbabel
This port is required by:
for Run
  1. science/py-pymatgen
Configuration Options:
No options to configure
Options name:
science_py-openbabel
USES:
python
FreshPorts was unable to extract/find any pkg message
Master Sites:
Expand this list (2 items)
Collapse this list.
  1. https://files.pythonhosted.org/packages/source/o/openbabel/
  2. https://pypi.org/packages/source/o/openbabel/
Collapse this list.

Number of commits found: 12

Commit History - (may be incomplete: for full details, see links to repositories near top of page)
CommitCreditsLog message
3.1.1.1_1
08 Mar 2025 04:05:21
commit hash: 06a08e69f3acb846ad8252945f53c3a2d211e303commit hash: 06a08e69f3acb846ad8252945f53c3a2d211e303commit hash: 06a08e69f3acb846ad8252945f53c3a2d211e303commit hash: 06a08e69f3acb846ad8252945f53c3a2d211e303 files touched by this commit		 Charlie Li (vishwin) search for other commits by this committer 
python: bump all USE_PYTHON=distutils consumers after RUN_DEPENDS removal

Any missed ports, feel free to bump.

Any ports that need setuptools at runtime can have the devel/py-setuptools
manually added back to RUN_DEPENDS, but understand that this practice
is deprecated; see CHANGES for details.
3.1.1.1
01 Oct 2024 18:56:20
commit hash: 4485bd8221c2c5630b87826d37da850b3361b782commit hash: 4485bd8221c2c5630b87826d37da850b3361b782commit hash: 4485bd8221c2c5630b87826d37da850b3361b782commit hash: 4485bd8221c2c5630b87826d37da850b3361b782 files touched by this commit		 Rene Ladan (rene) search for other commits by this committer 
all: drop support for expired FreeBSD 14.0

Simplify expressions for FreeBSD 13.X

Reviewed by:	many

Differential Revision:	https://reviews.freebsd.org/D46601
3.1.1.1
07 Aug 2023 15:24:44
commit hash: 3ff8f3d88f3dcc6272d8335270888334aa1c6e5dcommit hash: 3ff8f3d88f3dcc6272d8335270888334aa1c6e5dcommit hash: 3ff8f3d88f3dcc6272d8335270888334aa1c6e5dcommit hash: 3ff8f3d88f3dcc6272d8335270888334aa1c6e5d files touched by this commit		 Muhammad Moinur Rahman (bofh) search for other commits by this committer 
science/py-openbabel: Fix build with llvm16

Approved by:	portmgr (blanket)
Sponsored by:	The FreeBSD Foundation
3.1.1.1
11 Jan 2023 15:58:34
commit hash: 77d68471aded6907dbbcb5ef50d557e4c69db656commit hash: 77d68471aded6907dbbcb5ef50d557e4c69db656commit hash: 77d68471aded6907dbbcb5ef50d557e4c69db656commit hash: 77d68471aded6907dbbcb5ef50d557e4c69db656 files touched by this commit		 Dmitry Marakasov (amdmi3) search for other commits by this committer 
*/*: rename CHEESESHOP to PYPI in MASTER_SITES

PR:			267994
Differential revision:	D37518
Approved by:		bapt
3.1.1.1
20 Nov 2022 21:50:01
commit hash: 8eb5a6488a9d21d24af0c3a4e8f4fd3d12cfd193commit hash: 8eb5a6488a9d21d24af0c3a4e8f4fd3d12cfd193commit hash: 8eb5a6488a9d21d24af0c3a4e8f4fd3d12cfd193commit hash: 8eb5a6488a9d21d24af0c3a4e8f4fd3d12cfd193 files touched by this commit		 Yuri Victorovich (yuri) search for other commits by this committer 
science/py-openbabel: New port: Chemical toolbox designed to speak the many
languages of chemical data
2.2.3
11 Dec 2012 14:19:54
Revision:308694Original commit files touched by this commit		 makc search for other commits by this committer 
science/openbabel:
- Update openbabel to 2.3.2
- Switch to CMake build system
- Add PYTHON and CAIRO options
- Don't rename babel binary, mark conflict with ancient biology/babel

science/py-openbabel:
- Merge py-openbabel to openbabel

other:
- chase openbabel update
2.2.3
03 Jul 2011 13:22:25
Original commit files touched by this commit		 ohauer search for other commits by this committer 
 - remove MD5
2.2.3
26 Jun 2010 19:17:44
Original commit files touched by this commit		 makc search for other commits by this committer 
Update to 2.2.3

Feature safe:   yes
2.2.2
10 Aug 2009 17:14:49
Original commit files touched by this commit		 makc search for other commits by this committer 
Update to 2.2.2
Respect LOCALBASE (reported by QATty)
2.2.1
26 Apr 2009 14:49:08
Original commit files touched by this commit		 makc search for other commits by this committer 
Update to 2.2.1
2.2.0
21 Feb 2009 11:31:28
Original commit files touched by this commit		 makc search for other commits by this committer 
Use my @FreeBSD.org email for the rest of my ports
2.2.0
19 Jul 2008 14:00:34
Original commit files touched by this commit		 miwi search for other commits by this committer 
This port installs python bindings for openbabel.

WWW:    http://openbabel.sourceforge.net

PR:             ports/125768
Submitted by:   Max Brazhnikov <makc at issp.ac.ru>

Number of commits found: 12
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