science/openbabel 3.2.1_1

Chemical toolbox designed to speak the many languages of chemical data

Repository: FreeBSD ports
Maintainer: [email protected]
Last update: 2026-09-29
Commit: 97a84ef467
License: GPLv2+
Categories: science
Package size: 4142.4 KiB, 17616.5 KiB installed

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...)

Install

As a binary package — by origin, or by package name:

pkg install science/openbabel
pkg install openbabel

From the ports tree:

cd /usr/ports/science/openbabel/ && make install clean

To depend on this port in another port's Makefile:

RUN_DEPENDS=	openbabel>0:science/openbabel
LIB_DEPENDS=	libinchi.so:science/openbabel

Packages

The version each package repository carries. “-” means the repository builds no package of it, “n/a” that there is no such repository.

Repository	aarch64	amd64	armv6	armv7	i386
FreeBSD:14:latest	3.2.1_1	3.2.1_1	-	3.1.1.178_5	3.2.1_1
FreeBSD:14:quarterly	3.2.1_1	3.2.1_1	n/a	3.1.1.178_5	3.2.1_1
FreeBSD:15:latest	3.2.1_1	3.2.1_1	n/a	3.1.1.178_5	3.1.1.178_5
FreeBSD:15:quarterly	3.2.1_1	3.2.1_1	n/a	n/a	n/a
FreeBSD:16:latest	3.2.1_1	3.2.1_1	n/a	n/a	n/a
FreeBSD:16:quarterly	n/a	n/a	n/a	n/a	n/a

Repository

aarch64

amd64

armv6

armv7

i386

FreeBSD:14:latest

3.2.1_1

3.1.1.178_5

3.2.1_1

FreeBSD:14:quarterly

3.2.1_1

n/a

3.1.1.178_5

3.2.1_1

FreeBSD:15:latest

3.2.1_1

n/a

3.1.1.178_5

FreeBSD:15:quarterly

3.2.1_1

n/a

FreeBSD:16:latest

3.2.1_1

n/a

FreeBSD:16:quarterly

n/a

Dependencies

As this port's Makefile names them.

Build 1

rapidjson>0 : devel/rapidjson

Library 3

libmaeparser.so : science/maeparser
libcoordgen.so : science/coordgenlibs
libboost_thread.so : devel/boost-libs

The full lists below include those, and their dependencies in turn.

All build dependencies 120

The first 100 are listed.

All run dependencies 103

The first 100 are listed.

Required by 12

Configuration

Options name: science_openbabel

Option	Default	Description
CAIRO	on	PNG support via cairo library
GUI	on	GUI (Graphical User Interface) support

Option

Default

Description

CAIRO

PNG support via cairo library

GUI

GUI (Graphical User Interface) support

USES: cmake:testing compiler:c++11-lang eigen:3 gnome perl5 pkgconfig tar:bz2
Service scripts: none
Conflicts with: babel

Files

Manual pages 20

obabel(1)
obchiral(1)
obconformer(1)
obdistgen(1)
obenergy(1)
obfit(1)
obgen(1)
obgrep(1)
obgui(1)
obminimize(1)
obprobe(1)
obprop(1)
obrms(1)
obrotamer(1)
obrotate(1)
obspectrophore(1)
obsym(1)
obtautomer(1)
obthermo(1)
roundtrip(1)

pkg-plist 326

bin/obabel
bin/obconformer
bin/obdistgen
bin/obenergy
bin/obfit
bin/obfitall
bin/obgen
bin/obgrep
bin/obgui
bin/obminimize
bin/obmm
bin/obprobe
bin/obprop
bin/obrms
bin/obrotamer
bin/obrotate
bin/obspectrophore
bin/obsym
bin/obtautomer
bin/obthermo
include/inchi/inchi_api.h
include/openbabel3/LBFGS.h
include/openbabel3/LBFGS/LineSearchBacktracking.h
include/openbabel3/LBFGS/LineSearchBracketing.h
include/openbabel3/LBFGS/LineSearchNocedalWright.h
include/openbabel3/LBFGS/Param.h
include/openbabel3/openbabel/alias.h
include/openbabel3/openbabel/atom.h
include/openbabel3/openbabel/babelconfig.h
include/openbabel3/openbabel/base.h
include/openbabel3/openbabel/bitvec.h
include/openbabel3/openbabel/bond.h
include/openbabel3/openbabel/bondtyper.h
include/openbabel3/openbabel/builder.h
include/openbabel3/openbabel/canon.h
include/openbabel3/openbabel/chains.h
include/openbabel3/openbabel/chargemodel.h
include/openbabel3/openbabel/chemdrawcdx.h
include/openbabel3/openbabel/conformersearch.h
include/openbabel3/openbabel/data.h
include/openbabel3/openbabel/data_utilities.h
include/openbabel3/openbabel/depict/asciipainter.h
include/openbabel3/openbabel/depict/cairopainter.h
include/openbabel3/openbabel/depict/commandpainter.h
include/openbabel3/openbabel/depict/depict.h
include/openbabel3/openbabel/depict/painter.h
include/openbabel3/openbabel/depict/svgpainter.h
include/openbabel3/openbabel/descriptor.h
include/openbabel3/openbabel/distgeom.h
include/openbabel3/openbabel/dlhandler.h
include/openbabel3/openbabel/elements.h
include/openbabel3/openbabel/fingerprint.h
include/openbabel3/openbabel/forcefield.h
include/openbabel3/openbabel/format.h
include/openbabel3/openbabel/generic.h
include/openbabel3/openbabel/graphsym.h
include/openbabel3/openbabel/grid.h
include/openbabel3/openbabel/griddata.h
include/openbabel3/openbabel/groupcontrib.h
include/openbabel3/openbabel/inchiformat.h
include/openbabel3/openbabel/internalcoord.h
include/openbabel3/openbabel/isomorphism.h
include/openbabel3/openbabel/json.h
include/openbabel3/openbabel/kekulize.h
include/openbabel3/openbabel/kinetics.h
include/openbabel3/openbabel/lineend.h
include/openbabel3/openbabel/locale.h
include/openbabel3/openbabel/macrocycle.h
include/openbabel3/openbabel/math/align.h
include/openbabel3/openbabel/math/erf.h
include/openbabel3/openbabel/math/matrix3x3.h
include/openbabel3/openbabel/math/spacegroup.h
include/openbabel3/openbabel/math/transform3d.h
include/openbabel3/openbabel/math/vector3.h
include/openbabel3/openbabel/matrix.h
include/openbabel3/openbabel/mcdlutil.h
include/openbabel3/openbabel/mol.h
include/openbabel3/openbabel/molchrg.h
include/openbabel3/openbabel/obconversion.h
include/openbabel3/openbabel/oberror.h
include/openbabel3/openbabel/obfunctions.h
include/openbabel3/openbabel/obiter.h
include/openbabel3/openbabel/obmolecformat.h
include/openbabel3/openbabel/obutil.h
include/openbabel3/openbabel/op.h
include/openbabel3/openbabel/optransform.h
include/openbabel3/openbabel/parsmart.h
include/openbabel3/openbabel/patty.h
include/openbabel3/openbabel/phmodel.h
include/openbabel3/openbabel/plugin.h
include/openbabel3/openbabel/pointgroup.h
include/openbabel3/openbabel/query.h
include/openbabel3/openbabel/reaction.h
include/openbabel3/openbabel/reactionfacade.h
include/openbabel3/openbabel/residue.h
include/openbabel3/openbabel/ring.h
include/openbabel3/openbabel/rotamer.h
include/openbabel3/openbabel/rotor.h
include/openbabel3/openbabel/spectrophore.h
include/openbabel3/openbabel/stereo/bindings.h

The first 100 are listed.

distinfo 1

File	Size	SHA256
openbabel-openbabel-openbabel-3-2-1_GH0.tar.gz	3.783559e+07	e140c25480fe1678d00b9a52462368fa4e7805fba67b12ee496784437f3e239e

File

Size

SHA256

openbabel-openbabel-openbabel-3-2-1_GH0.tar.gz

3.783559e+07

e140c25480fe1678d00b9a52462368fa4e7805fba67b12ee496784437f3e239e

Commit history 2

Date Commit Credits Log message

2026-09-29 97a84ef467 Dima Panov */*: update boost consumers after boost-1.92

2026-09-24 2e51765517 Yuri Victorovich science/{,py-}openbabel: update 3.2.0 → 3.2.1

Date	Commit	Credits	Log message
2026-09-29	`97a84ef467`	Dima Panov	/: update boost consumers after boost-1.92
2026-09-24	`2e51765517`	Yuri Victorovich	science/{,py-}openbabel: update 3.2.0 → 3.2.1