The misc/openbabel port

openbabel-3.1.1p3 – chemistry file translation program (cvsweb github mirror)

Description

Open Babel is a chemical toolbox designed to speak the many languages of
chemical data.  It's an open, collaborative project allowing anyone to
search, convert, analyze, or store data from molecular modeling,
chemistry, solid-state materials, biochemistry, or related areas.

It is designed to pick up where the Babel chemistry file translation
program left off, as a cross-platform program and library designed to
interconvert between many file formats used in molecular modeling and
computational chemistry.

Open Babel includes two components, a command-line utility and a
C++ library. The command-line utility is intended to be used as a
replacement for the original babel program, to translate between
various chemical file formats.  The C++ library includes all of the
file-translation code as well as a wide variety of utilities to
foster development of other open source chemistry software.

WWW: https://openbabel.org

Maintainer

Bjorn Ketelaars

Only for arches

aarch64 alpha amd64 arm hppa i386 mips64 mips64el powerpc powerpc64 riscv64 sparc64

Categories

lang/python misc

Library dependencies

Build dependencies

Test dependencies

lang/python/3

Files

/usr/local/bin/obabel
/usr/local/bin/obconformer
/usr/local/bin/obdistgen
/usr/local/bin/obenergy
/usr/local/bin/obfit
/usr/local/bin/obfitall
/usr/local/bin/obgen
/usr/local/bin/obgrep
/usr/local/bin/obminimize
/usr/local/bin/obmm
/usr/local/bin/obprobe
/usr/local/bin/obprop
/usr/local/bin/obrms
/usr/local/bin/obrotamer
/usr/local/bin/obrotate
/usr/local/bin/obspectrophore
/usr/local/bin/obsym
/usr/local/bin/obtautomer
/usr/local/bin/obthermo
/usr/local/bin/roundtrip
/usr/local/include/coordgen/
/usr/local/include/coordgen/CoordgenConfig.hpp
/usr/local/include/coordgen/CoordgenFragmentBuilder.h
/usr/local/include/coordgen/CoordgenFragmenter.h
/usr/local/include/coordgen/CoordgenMacrocycleBuilder.h
/usr/local/include/coordgen/CoordgenMinimizer.h
/usr/local/include/coordgen/sketcherMinimizer.h
/usr/local/include/coordgen/sketcherMinimizerAtom.h
/usr/local/include/coordgen/sketcherMinimizerBendInteraction.h
/usr/local/include/coordgen/sketcherMinimizerBond.h
/usr/local/include/coordgen/sketcherMinimizerClashInteraction.h
/usr/local/include/coordgen/sketcherMinimizerEZConstrainInteraction.h
/usr/local/include/coordgen/sketcherMinimizerFragment.h
/usr/local/include/coordgen/sketcherMinimizerInteraction.h
/usr/local/include/coordgen/sketcherMinimizerMarchingSquares.h
/usr/local/include/coordgen/sketcherMinimizerMaths.h
/usr/local/include/coordgen/sketcherMinimizerMolecule.h
/usr/local/include/coordgen/sketcherMinimizerResidue.h
/usr/local/include/coordgen/sketcherMinimizerResidueInteraction.h
/usr/local/include/coordgen/sketcherMinimizerRing.h
/usr/local/include/coordgen/sketcherMinimizerStretchInteraction.h
/usr/local/include/inchi/
/usr/local/include/inchi/inchi_api.h
/usr/local/include/maeparser/
/usr/local/include/maeparser/Buffer.hpp
/usr/local/include/maeparser/MaeBlock.hpp
/usr/local/include/maeparser/MaeConstants.hpp
/usr/local/include/maeparser/MaeParser.hpp
/usr/local/include/maeparser/MaeParserConfig.hpp
/usr/local/include/maeparser/Reader.hpp
/usr/local/include/maeparser/Writer.hpp
/usr/local/include/openbabel3/
/usr/local/include/openbabel3/LBFGS.h
/usr/local/include/openbabel3/LBFGS/
/usr/local/include/openbabel3/LBFGS/LineSearchBacktracking.h
/usr/local/include/openbabel3/LBFGS/LineSearchBracketing.h
/usr/local/include/openbabel3/LBFGS/LineSearchNocedalWright.h
/usr/local/include/openbabel3/LBFGS/Param.h
/usr/local/include/openbabel3/openbabel/
/usr/local/include/openbabel3/openbabel/alias.h
/usr/local/include/openbabel3/openbabel/atom.h
/usr/local/include/openbabel3/openbabel/babelconfig.h
/usr/local/include/openbabel3/openbabel/base.h
/usr/local/include/openbabel3/openbabel/bitvec.h
/usr/local/include/openbabel3/openbabel/bond.h
/usr/local/include/openbabel3/openbabel/bondtyper.h
/usr/local/include/openbabel3/openbabel/builder.h
/usr/local/include/openbabel3/openbabel/canon.h
/usr/local/include/openbabel3/openbabel/chains.h
/usr/local/include/openbabel3/openbabel/chargemodel.h
/usr/local/include/openbabel3/openbabel/chemdrawcdx.h
/usr/local/include/openbabel3/openbabel/conformersearch.h
/usr/local/include/openbabel3/openbabel/data.h
/usr/local/include/openbabel3/openbabel/data_utilities.h
/usr/local/include/openbabel3/openbabel/depict/
/usr/local/include/openbabel3/openbabel/depict/asciipainter.h
/usr/local/include/openbabel3/openbabel/depict/cairopainter.h
/usr/local/include/openbabel3/openbabel/depict/commandpainter.h
/usr/local/include/openbabel3/openbabel/depict/depict.h
/usr/local/include/openbabel3/openbabel/depict/painter.h
/usr/local/include/openbabel3/openbabel/depict/svgpainter.h
/usr/local/include/openbabel3/openbabel/descriptor.h
/usr/local/include/openbabel3/openbabel/distgeom.h
/usr/local/include/openbabel3/openbabel/dlhandler.h
/usr/local/include/openbabel3/openbabel/elements.h
/usr/local/include/openbabel3/openbabel/fingerprint.h
/usr/local/include/openbabel3/openbabel/forcefield.h
/usr/local/include/openbabel3/openbabel/format.h
/usr/local/include/openbabel3/openbabel/generic.h
/usr/local/include/openbabel3/openbabel/graphsym.h
/usr/local/include/openbabel3/openbabel/grid.h
/usr/local/include/openbabel3/openbabel/griddata.h
/usr/local/include/openbabel3/openbabel/groupcontrib.h
/usr/local/include/openbabel3/openbabel/inchiformat.h
/usr/local/include/openbabel3/openbabel/internalcoord.h
/usr/local/include/openbabel3/openbabel/isomorphism.h
/usr/local/include/openbabel3/openbabel/json.h
/usr/local/include/openbabel3/openbabel/kekulize.h
/usr/local/include/openbabel3/openbabel/kinetics.h
/usr/local/include/openbabel3/openbabel/lineend.h
/usr/local/include/openbabel3/openbabel/locale.h
/usr/local/include/openbabel3/openbabel/math/
/usr/local/include/openbabel3/openbabel/math/align.h
/usr/local/include/openbabel3/openbabel/math/erf.h
/usr/local/include/openbabel3/openbabel/math/matrix3x3.h
/usr/local/include/openbabel3/openbabel/math/spacegroup.h
/usr/local/include/openbabel3/openbabel/math/transform3d.h
/usr/local/include/openbabel3/openbabel/math/vector3.h
/usr/local/include/openbabel3/openbabel/matrix.h
/usr/local/include/openbabel3/openbabel/mcdlutil.h
/usr/local/include/openbabel3/openbabel/mol.h
/usr/local/include/openbabel3/openbabel/molchrg.h
/usr/local/include/openbabel3/openbabel/obconversion.h
/usr/local/include/openbabel3/openbabel/oberror.h
/usr/local/include/openbabel3/openbabel/obfunctions.h
/usr/local/include/openbabel3/openbabel/obiter.h
/usr/local/include/openbabel3/openbabel/obmolecformat.h
/usr/local/include/openbabel3/openbabel/obutil.h
/usr/local/include/openbabel3/openbabel/op.h
/usr/local/include/openbabel3/openbabel/optransform.h
/usr/local/include/openbabel3/openbabel/parsmart.h
/usr/local/include/openbabel3/openbabel/patty.h
/usr/local/include/openbabel3/openbabel/phmodel.h
/usr/local/include/openbabel3/openbabel/plugin.h
/usr/local/include/openbabel3/openbabel/pointgroup.h
/usr/local/include/openbabel3/openbabel/query.h
/usr/local/include/openbabel3/openbabel/reaction.h
/usr/local/include/openbabel3/openbabel/reactionfacade.h
/usr/local/include/openbabel3/openbabel/residue.h
/usr/local/include/openbabel3/openbabel/ring.h
/usr/local/include/openbabel3/openbabel/rotamer.h
/usr/local/include/openbabel3/openbabel/rotor.h
/usr/local/include/openbabel3/openbabel/shared_ptr.h
/usr/local/include/openbabel3/openbabel/spectrophore.h
/usr/local/include/openbabel3/openbabel/stereo/
/usr/local/include/openbabel3/openbabel/stereo/bindings.h
/usr/local/include/openbabel3/openbabel/stereo/cistrans.h
/usr/local/include/openbabel3/openbabel/stereo/squareplanar.h
/usr/local/include/openbabel3/openbabel/stereo/stereo.h
/usr/local/include/openbabel3/openbabel/stereo/tetrahedral.h
/usr/local/include/openbabel3/openbabel/stereo/tetranonplanar.h
/usr/local/include/openbabel3/openbabel/stereo/tetraplanar.h
/usr/local/include/openbabel3/openbabel/tautomer.h
/usr/local/include/openbabel3/openbabel/text.h
/usr/local/include/openbabel3/openbabel/tokenst.h
/usr/local/include/openbabel3/openbabel/typer.h
/usr/local/include/openbabel3/openbabel/xml.h
/usr/local/lib/cmake/coordgen-config-release.cmake
/usr/local/lib/cmake/coordgen-config.cmake
/usr/local/lib/cmake/maeparser-config-release.cmake
/usr/local/lib/cmake/maeparser-config.cmake
/usr/local/lib/cmake/openbabel3/
/usr/local/lib/cmake/openbabel3/OpenBabel3Config.cmake
/usr/local/lib/cmake/openbabel3/OpenBabel3ConfigVersion.cmake
/usr/local/lib/cmake/openbabel3/OpenBabel3_EXPORTS-release.cmake
/usr/local/lib/cmake/openbabel3/OpenBabel3_EXPORTS.cmake
/usr/local/lib/libcoordgen.so.0.0
/usr/local/lib/libinchi.so.0.0
/usr/local/lib/libmaeparser.so.0.0
/usr/local/lib/libopenbabel.so.6.1
/usr/local/lib/openbabel/
/usr/local/lib/openbabel/3.1.1/
/usr/local/lib/openbabel/3.1.1/APIInterface.so
/usr/local/lib/openbabel/3.1.1/CSRformat.so
/usr/local/lib/openbabel/3.1.1/MCDLformat.so
/usr/local/lib/openbabel/3.1.1/MNAformat.so
/usr/local/lib/openbabel/3.1.1/PQSformat.so
/usr/local/lib/openbabel/3.1.1/abinitformat.so
/usr/local/lib/openbabel/3.1.1/acesformat.so
/usr/local/lib/openbabel/3.1.1/acrformat.so
/usr/local/lib/openbabel/3.1.1/adfformat.so
/usr/local/lib/openbabel/3.1.1/alchemyformat.so
/usr/local/lib/openbabel/3.1.1/amberformat.so
/usr/local/lib/openbabel/3.1.1/aoforceformat.so
/usr/local/lib/openbabel/3.1.1/asciiformat.so
/usr/local/lib/openbabel/3.1.1/balstformat.so
/usr/local/lib/openbabel/3.1.1/bgfformat.so
/usr/local/lib/openbabel/3.1.1/boxformat.so
/usr/local/lib/openbabel/3.1.1/cacaoformat.so
/usr/local/lib/openbabel/3.1.1/cacheformat.so
/usr/local/lib/openbabel/3.1.1/carformat.so
/usr/local/lib/openbabel/3.1.1/castepformat.so
/usr/local/lib/openbabel/3.1.1/cccformat.so
/usr/local/lib/openbabel/3.1.1/cdxmlformat.so
/usr/local/lib/openbabel/3.1.1/chem3dformat.so
/usr/local/lib/openbabel/3.1.1/chemdoodlejsonformat.so
/usr/local/lib/openbabel/3.1.1/chemdrawcdx.so
/usr/local/lib/openbabel/3.1.1/chemdrawct.so
/usr/local/lib/openbabel/3.1.1/chemkinformat.so
/usr/local/lib/openbabel/3.1.1/chemtoolformat.so
/usr/local/lib/openbabel/3.1.1/cifformat.so
/usr/local/lib/openbabel/3.1.1/cmlformat.so
/usr/local/lib/openbabel/3.1.1/cmlreactformat.so
/usr/local/lib/openbabel/3.1.1/cofformat.so
/usr/local/lib/openbabel/3.1.1/confabreport.so
/usr/local/lib/openbabel/3.1.1/copyformat.so
/usr/local/lib/openbabel/3.1.1/crkformat.so
/usr/local/lib/openbabel/3.1.1/crystal09format.so
/usr/local/lib/openbabel/3.1.1/cssrformat.so
/usr/local/lib/openbabel/3.1.1/daltonformat.so
/usr/local/lib/openbabel/3.1.1/dlpolyformat.so
/usr/local/lib/openbabel/3.1.1/dmolformat.so
/usr/local/lib/openbabel/3.1.1/exyzformat.so
/usr/local/lib/openbabel/3.1.1/fastaformat.so
/usr/local/lib/openbabel/3.1.1/fastsearchformat.so
/usr/local/lib/openbabel/3.1.1/fchkformat.so
/usr/local/lib/openbabel/3.1.1/featformat.so
/usr/local/lib/openbabel/3.1.1/fhformat.so
/usr/local/lib/openbabel/3.1.1/fhiaimsformat.so
/usr/local/lib/openbabel/3.1.1/fingerprintformat.so
/usr/local/lib/openbabel/3.1.1/fpsformat.so
/usr/local/lib/openbabel/3.1.1/freefracformat.so
/usr/local/lib/openbabel/3.1.1/gamessformat.so
/usr/local/lib/openbabel/3.1.1/gamessukformat.so
/usr/local/lib/openbabel/3.1.1/gausscubeformat.so
/usr/local/lib/openbabel/3.1.1/gaussformat.so
/usr/local/lib/openbabel/3.1.1/gausszmatformat.so
/usr/local/lib/openbabel/3.1.1/ghemicalformat.so
/usr/local/lib/openbabel/3.1.1/groformat.so
/usr/local/lib/openbabel/3.1.1/gromos96format.so
/usr/local/lib/openbabel/3.1.1/gulpformat.so
/usr/local/lib/openbabel/3.1.1/hinformat.so
/usr/local/lib/openbabel/3.1.1/inchiformat.so
/usr/local/lib/openbabel/3.1.1/jaguarformat.so
/usr/local/lib/openbabel/3.1.1/lmpdatformat.so
/usr/local/lib/openbabel/3.1.1/lpmdformat.so
/usr/local/lib/openbabel/3.1.1/maeformat.so
/usr/local/lib/openbabel/3.1.1/mdffformat.so
/usr/local/lib/openbabel/3.1.1/mdlformat.so
/usr/local/lib/openbabel/3.1.1/mmcifformat.so
/usr/local/lib/openbabel/3.1.1/mmodformat.so
/usr/local/lib/openbabel/3.1.1/mol2format.so
/usr/local/lib/openbabel/3.1.1/moldenformat.so
/usr/local/lib/openbabel/3.1.1/molproformat.so
/usr/local/lib/openbabel/3.1.1/molreport.so
/usr/local/lib/openbabel/3.1.1/mopacformat.so
/usr/local/lib/openbabel/3.1.1/mpdformat.so
/usr/local/lib/openbabel/3.1.1/mpqcformat.so
/usr/local/lib/openbabel/3.1.1/msiformat.so
/usr/local/lib/openbabel/3.1.1/msmsformat.so
/usr/local/lib/openbabel/3.1.1/nulformat.so
/usr/local/lib/openbabel/3.1.1/nwchemformat.so
/usr/local/lib/openbabel/3.1.1/opendxformat.so
/usr/local/lib/openbabel/3.1.1/orcaformat.so
/usr/local/lib/openbabel/3.1.1/outformat.so
/usr/local/lib/openbabel/3.1.1/painterformat.so
/usr/local/lib/openbabel/3.1.1/pcmodelformat.so
/usr/local/lib/openbabel/3.1.1/pdbformat.so
/usr/local/lib/openbabel/3.1.1/pdbqtformat.so
/usr/local/lib/openbabel/3.1.1/plugin_charges.so
/usr/local/lib/openbabel/3.1.1/plugin_descriptors.so
/usr/local/lib/openbabel/3.1.1/plugin_fingerprints.so
/usr/local/lib/openbabel/3.1.1/plugin_forcefields.so
/usr/local/lib/openbabel/3.1.1/plugin_ops.so
/usr/local/lib/openbabel/3.1.1/png2format.so
/usr/local/lib/openbabel/3.1.1/pngformat.so
/usr/local/lib/openbabel/3.1.1/pointcloudformat.so
/usr/local/lib/openbabel/3.1.1/posformat.so
/usr/local/lib/openbabel/3.1.1/povrayformat.so
/usr/local/lib/openbabel/3.1.1/pqrformat.so
/usr/local/lib/openbabel/3.1.1/pubchem.so
/usr/local/lib/openbabel/3.1.1/pubchemjsonformat.so
/usr/local/lib/openbabel/3.1.1/pwscfformat.so
/usr/local/lib/openbabel/3.1.1/qchemformat.so
/usr/local/lib/openbabel/3.1.1/reportformat.so
/usr/local/lib/openbabel/3.1.1/rinchiformat.so
/usr/local/lib/openbabel/3.1.1/rsmiformat.so
/usr/local/lib/openbabel/3.1.1/rxnformat.so
/usr/local/lib/openbabel/3.1.1/shelxformat.so
/usr/local/lib/openbabel/3.1.1/siestaformat.so
/usr/local/lib/openbabel/3.1.1/smilesformat.so
/usr/local/lib/openbabel/3.1.1/smileyformat.so
/usr/local/lib/openbabel/3.1.1/stlformat.so
/usr/local/lib/openbabel/3.1.1/svgformat.so
/usr/local/lib/openbabel/3.1.1/textformat.so
/usr/local/lib/openbabel/3.1.1/thermoformat.so
/usr/local/lib/openbabel/3.1.1/tinkerformat.so
/usr/local/lib/openbabel/3.1.1/titleformat.so
/usr/local/lib/openbabel/3.1.1/turbomoleformat.so
/usr/local/lib/openbabel/3.1.1/unichemformat.so
/usr/local/lib/openbabel/3.1.1/vaspformat.so
/usr/local/lib/openbabel/3.1.1/viewmolformat.so
/usr/local/lib/openbabel/3.1.1/wlnformat.so
/usr/local/lib/openbabel/3.1.1/xedformat.so
/usr/local/lib/openbabel/3.1.1/xmlformat.so
/usr/local/lib/openbabel/3.1.1/xsfformat.so
/usr/local/lib/openbabel/3.1.1/xyzformat.so
/usr/local/lib/openbabel/3.1.1/yasaraformat.so
/usr/local/lib/openbabel/3.1.1/zindoformat.so
/usr/local/lib/pkgconfig/openbabel-3.pc
/usr/local/man/man1/obabel.1
/usr/local/man/man1/obchiral.1
/usr/local/man/man1/obconformer.1
/usr/local/man/man1/obdistgen.1
/usr/local/man/man1/obenergy.1
/usr/local/man/man1/obfit.1
/usr/local/man/man1/obgen.1
/usr/local/man/man1/obgrep.1
/usr/local/man/man1/obgui.1
/usr/local/man/man1/obminimize.1
/usr/local/man/man1/obprobe.1
/usr/local/man/man1/obprop.1
/usr/local/man/man1/obrms.1
/usr/local/man/man1/obrotamer.1
/usr/local/man/man1/obrotate.1
/usr/local/man/man1/obspectrophore.1
/usr/local/man/man1/obsym.1
/usr/local/man/man1/obtautomer.1
/usr/local/man/man1/obthermo.1
/usr/local/man/man1/roundtrip.1
/usr/local/share/openbabel/
/usr/local/share/openbabel/3.1.1/
/usr/local/share/openbabel/3.1.1/MACCS.txt
/usr/local/share/openbabel/3.1.1/SMARTS_InteLigand.txt
/usr/local/share/openbabel/3.1.1/UFF.prm
/usr/local/share/openbabel/3.1.1/atomization-energies.txt
/usr/local/share/openbabel/3.1.1/atomtyp.txt
/usr/local/share/openbabel/3.1.1/babel_povray3.inc
/usr/local/share/openbabel/3.1.1/bondtyp.txt
/usr/local/share/openbabel/3.1.1/eem.txt
/usr/local/share/openbabel/3.1.1/eem2015ba.txt
/usr/local/share/openbabel/3.1.1/eem2015bm.txt
/usr/local/share/openbabel/3.1.1/eem2015bn.txt
/usr/local/share/openbabel/3.1.1/eem2015ha.txt
/usr/local/share/openbabel/3.1.1/eem2015hm.txt
/usr/local/share/openbabel/3.1.1/eem2015hn.txt
/usr/local/share/openbabel/3.1.1/eqeqIonizations.txt
/usr/local/share/openbabel/3.1.1/gaff.dat
/usr/local/share/openbabel/3.1.1/gaff.prm
/usr/local/share/openbabel/3.1.1/ghemical.prm
/usr/local/share/openbabel/3.1.1/logp.txt
/usr/local/share/openbabel/3.1.1/mmff94.ff
/usr/local/share/openbabel/3.1.1/mmff94s.ff
/usr/local/share/openbabel/3.1.1/mmffang.par
/usr/local/share/openbabel/3.1.1/mmffbndk.par
/usr/local/share/openbabel/3.1.1/mmffbond.par
/usr/local/share/openbabel/3.1.1/mmffchg.par
/usr/local/share/openbabel/3.1.1/mmffdef.par
/usr/local/share/openbabel/3.1.1/mmffdfsb.par
/usr/local/share/openbabel/3.1.1/mmffoop.par
/usr/local/share/openbabel/3.1.1/mmffpbci.par
/usr/local/share/openbabel/3.1.1/mmffprop.par
/usr/local/share/openbabel/3.1.1/mmffs_oop.par
/usr/local/share/openbabel/3.1.1/mmffs_tor.par
/usr/local/share/openbabel/3.1.1/mmffstbn.par
/usr/local/share/openbabel/3.1.1/mmfftor.par
/usr/local/share/openbabel/3.1.1/mmffvdw.par
/usr/local/share/openbabel/3.1.1/mpC.txt
/usr/local/share/openbabel/3.1.1/mr.txt
/usr/local/share/openbabel/3.1.1/patterns.txt
/usr/local/share/openbabel/3.1.1/phmodel.txt
/usr/local/share/openbabel/3.1.1/plugindefines.txt
/usr/local/share/openbabel/3.1.1/psa.txt
/usr/local/share/openbabel/3.1.1/qeq.txt
/usr/local/share/openbabel/3.1.1/resdata.txt
/usr/local/share/openbabel/3.1.1/rigid-fragments-index.txt
/usr/local/share/openbabel/3.1.1/rigid-fragments.txt
/usr/local/share/openbabel/3.1.1/ring-fragments.txt
/usr/local/share/openbabel/3.1.1/ringtyp.txt
/usr/local/share/openbabel/3.1.1/space-groups.txt
/usr/local/share/openbabel/3.1.1/splash.png
/usr/local/share/openbabel/3.1.1/superatom.txt
/usr/local/share/openbabel/3.1.1/svgformat.script
/usr/local/share/openbabel/3.1.1/templates.sdf
/usr/local/share/openbabel/3.1.1/torlib.txt
/usr/local/share/openbabel/3.1.1/torsion.txt
/usr/local/share/openbabel/3.1.1/types.txt