The misc/openbabel port

openbabel-3.2.0 – 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

Reverse dependencies

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/macrocycle.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/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/
/usr/local/lib/cmake/coordgen/coordgen-config-release.cmake
/usr/local/lib/cmake/coordgen/coordgen-config-version.cmake
/usr/local/lib/cmake/coordgen/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.1.0
/usr/local/lib/libinchi.so.1.0
/usr/local/lib/libmaeparser.so.1.0
/usr/local/lib/libopenbabel.so.7.0
/usr/local/lib/openbabel/
/usr/local/lib/openbabel/3.2.0/
/usr/local/lib/openbabel/3.2.0/APIInterface.so
/usr/local/lib/openbabel/3.2.0/CSRformat.so
/usr/local/lib/openbabel/3.2.0/MCDLformat.so
/usr/local/lib/openbabel/3.2.0/MNAformat.so
/usr/local/lib/openbabel/3.2.0/PQSformat.so
/usr/local/lib/openbabel/3.2.0/abinitformat.so
/usr/local/lib/openbabel/3.2.0/acesformat.so
/usr/local/lib/openbabel/3.2.0/acrformat.so
/usr/local/lib/openbabel/3.2.0/adfformat.so
/usr/local/lib/openbabel/3.2.0/alchemyformat.so
/usr/local/lib/openbabel/3.2.0/amberformat.so
/usr/local/lib/openbabel/3.2.0/aoforceformat.so
/usr/local/lib/openbabel/3.2.0/asciiformat.so
/usr/local/lib/openbabel/3.2.0/balstformat.so
/usr/local/lib/openbabel/3.2.0/bgfformat.so
/usr/local/lib/openbabel/3.2.0/boxformat.so
/usr/local/lib/openbabel/3.2.0/cacaoformat.so
/usr/local/lib/openbabel/3.2.0/cacheformat.so
/usr/local/lib/openbabel/3.2.0/carformat.so
/usr/local/lib/openbabel/3.2.0/castepformat.so
/usr/local/lib/openbabel/3.2.0/cccformat.so
/usr/local/lib/openbabel/3.2.0/cdxmlformat.so
/usr/local/lib/openbabel/3.2.0/chem3dformat.so
/usr/local/lib/openbabel/3.2.0/chemdoodlejsonformat.so
/usr/local/lib/openbabel/3.2.0/chemdrawcdx.so
/usr/local/lib/openbabel/3.2.0/chemdrawct.so
/usr/local/lib/openbabel/3.2.0/chemicaljsonformat.so
/usr/local/lib/openbabel/3.2.0/chemkinformat.so
/usr/local/lib/openbabel/3.2.0/chemtoolformat.so
/usr/local/lib/openbabel/3.2.0/cifformat.so
/usr/local/lib/openbabel/3.2.0/cmlformat.so
/usr/local/lib/openbabel/3.2.0/cmlreactformat.so
/usr/local/lib/openbabel/3.2.0/cofformat.so
/usr/local/lib/openbabel/3.2.0/confabreport.so
/usr/local/lib/openbabel/3.2.0/copyformat.so
/usr/local/lib/openbabel/3.2.0/crkformat.so
/usr/local/lib/openbabel/3.2.0/crystal09format.so
/usr/local/lib/openbabel/3.2.0/cssrformat.so
/usr/local/lib/openbabel/3.2.0/daltonformat.so
/usr/local/lib/openbabel/3.2.0/dlpolyformat.so
/usr/local/lib/openbabel/3.2.0/dmolformat.so
/usr/local/lib/openbabel/3.2.0/exyzformat.so
/usr/local/lib/openbabel/3.2.0/fastaformat.so
/usr/local/lib/openbabel/3.2.0/fastsearchformat.so
/usr/local/lib/openbabel/3.2.0/fchkformat.so
/usr/local/lib/openbabel/3.2.0/featformat.so
/usr/local/lib/openbabel/3.2.0/fhformat.so
/usr/local/lib/openbabel/3.2.0/fhiaimsformat.so
/usr/local/lib/openbabel/3.2.0/fingerprintformat.so
/usr/local/lib/openbabel/3.2.0/fpsformat.so
/usr/local/lib/openbabel/3.2.0/freefracformat.so
/usr/local/lib/openbabel/3.2.0/gamessformat.so
/usr/local/lib/openbabel/3.2.0/gamessukformat.so
/usr/local/lib/openbabel/3.2.0/gausscubeformat.so
/usr/local/lib/openbabel/3.2.0/gaussformat.so
/usr/local/lib/openbabel/3.2.0/gausszmatformat.so
/usr/local/lib/openbabel/3.2.0/ghemicalformat.so
/usr/local/lib/openbabel/3.2.0/groformat.so
/usr/local/lib/openbabel/3.2.0/gromos96format.so
/usr/local/lib/openbabel/3.2.0/gulpformat.so
/usr/local/lib/openbabel/3.2.0/hinformat.so
/usr/local/lib/openbabel/3.2.0/inchiformat.so
/usr/local/lib/openbabel/3.2.0/jaguarformat.so
/usr/local/lib/openbabel/3.2.0/ketformat.so
/usr/local/lib/openbabel/3.2.0/lmpdatformat.so
/usr/local/lib/openbabel/3.2.0/lpmdformat.so
/usr/local/lib/openbabel/3.2.0/maeformat.so
/usr/local/lib/openbabel/3.2.0/mdffformat.so
/usr/local/lib/openbabel/3.2.0/mdlformat.so
/usr/local/lib/openbabel/3.2.0/mmcifformat.so
/usr/local/lib/openbabel/3.2.0/mmodformat.so
/usr/local/lib/openbabel/3.2.0/mol2format.so
/usr/local/lib/openbabel/3.2.0/moldenformat.so
/usr/local/lib/openbabel/3.2.0/molproformat.so
/usr/local/lib/openbabel/3.2.0/molreport.so
/usr/local/lib/openbabel/3.2.0/mopacformat.so
/usr/local/lib/openbabel/3.2.0/mpdformat.so
/usr/local/lib/openbabel/3.2.0/mpqcformat.so
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/usr/local/lib/openbabel/3.2.0/msmsformat.so
/usr/local/lib/openbabel/3.2.0/nulformat.so
/usr/local/lib/openbabel/3.2.0/nwchemformat.so
/usr/local/lib/openbabel/3.2.0/opendxformat.so
/usr/local/lib/openbabel/3.2.0/orcaformat.so
/usr/local/lib/openbabel/3.2.0/outformat.so
/usr/local/lib/openbabel/3.2.0/painterformat.so
/usr/local/lib/openbabel/3.2.0/pcmodelformat.so
/usr/local/lib/openbabel/3.2.0/pdbformat.so
/usr/local/lib/openbabel/3.2.0/pdbqtformat.so
/usr/local/lib/openbabel/3.2.0/plugin_charges.so
/usr/local/lib/openbabel/3.2.0/plugin_descriptors.so
/usr/local/lib/openbabel/3.2.0/plugin_fingerprints.so
/usr/local/lib/openbabel/3.2.0/plugin_forcefields.so
/usr/local/lib/openbabel/3.2.0/plugin_ops.so
/usr/local/lib/openbabel/3.2.0/png2format.so
/usr/local/lib/openbabel/3.2.0/pngformat.so
/usr/local/lib/openbabel/3.2.0/pointcloudformat.so
/usr/local/lib/openbabel/3.2.0/posformat.so
/usr/local/lib/openbabel/3.2.0/povrayformat.so
/usr/local/lib/openbabel/3.2.0/pqrformat.so
/usr/local/lib/openbabel/3.2.0/pubchem.so
/usr/local/lib/openbabel/3.2.0/pubchemjsonformat.so
/usr/local/lib/openbabel/3.2.0/pwscfformat.so
/usr/local/lib/openbabel/3.2.0/qchemformat.so
/usr/local/lib/openbabel/3.2.0/reportformat.so
/usr/local/lib/openbabel/3.2.0/rinchiformat.so
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/usr/local/lib/openbabel/3.2.0/smilesformat.so
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/usr/local/lib/openbabel/3.2.0/stlformat.so
/usr/local/lib/openbabel/3.2.0/svgformat.so
/usr/local/lib/openbabel/3.2.0/textformat.so
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/usr/local/lib/openbabel/3.2.0/tinkerformat.so
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/usr/local/lib/openbabel/3.2.0/viewmolformat.so
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/usr/local/lib/openbabel/3.2.0/xsfformat.so
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/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/3.2.0/
/usr/local/share/openbabel/3.2.0/MACCS.txt
/usr/local/share/openbabel/3.2.0/SMARTS_InteLigand.txt
/usr/local/share/openbabel/3.2.0/UFF.prm
/usr/local/share/openbabel/3.2.0/atomization-energies.txt
/usr/local/share/openbabel/3.2.0/atomtyp.txt
/usr/local/share/openbabel/3.2.0/babel_povray3.inc
/usr/local/share/openbabel/3.2.0/bondtyp.txt
/usr/local/share/openbabel/3.2.0/eem.txt
/usr/local/share/openbabel/3.2.0/eem2015ba.txt
/usr/local/share/openbabel/3.2.0/eem2015bm.txt
/usr/local/share/openbabel/3.2.0/eem2015bn.txt
/usr/local/share/openbabel/3.2.0/eem2015ha.txt
/usr/local/share/openbabel/3.2.0/eem2015hm.txt
/usr/local/share/openbabel/3.2.0/eem2015hn.txt
/usr/local/share/openbabel/3.2.0/eqeqIonizations.txt
/usr/local/share/openbabel/3.2.0/gaff.dat
/usr/local/share/openbabel/3.2.0/gaff.prm
/usr/local/share/openbabel/3.2.0/ghemical.prm
/usr/local/share/openbabel/3.2.0/logp.txt
/usr/local/share/openbabel/3.2.0/mmff94.ff
/usr/local/share/openbabel/3.2.0/mmff94s.ff
/usr/local/share/openbabel/3.2.0/mmffang.par
/usr/local/share/openbabel/3.2.0/mmffbndk.par
/usr/local/share/openbabel/3.2.0/mmffbond.par
/usr/local/share/openbabel/3.2.0/mmffchg.par
/usr/local/share/openbabel/3.2.0/mmffdef.par
/usr/local/share/openbabel/3.2.0/mmffdfsb.par
/usr/local/share/openbabel/3.2.0/mmffoop.par
/usr/local/share/openbabel/3.2.0/mmffpbci.par
/usr/local/share/openbabel/3.2.0/mmffprop.par
/usr/local/share/openbabel/3.2.0/mmffs_oop.par
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/usr/local/share/openbabel/3.2.0/mmffstbn.par
/usr/local/share/openbabel/3.2.0/mmfftor.par
/usr/local/share/openbabel/3.2.0/mmffvdw.par
/usr/local/share/openbabel/3.2.0/mpC.txt
/usr/local/share/openbabel/3.2.0/mr.txt
/usr/local/share/openbabel/3.2.0/patterns.txt
/usr/local/share/openbabel/3.2.0/phmodel.txt
/usr/local/share/openbabel/3.2.0/plugindefines.txt
/usr/local/share/openbabel/3.2.0/psa.txt
/usr/local/share/openbabel/3.2.0/qeq.txt
/usr/local/share/openbabel/3.2.0/resdata.txt
/usr/local/share/openbabel/3.2.0/rigid-fragments-index.txt
/usr/local/share/openbabel/3.2.0/rigid-fragments.txt
/usr/local/share/openbabel/3.2.0/ring-fragments.txt
/usr/local/share/openbabel/3.2.0/ringtyp.txt
/usr/local/share/openbabel/3.2.0/space-groups.txt
/usr/local/share/openbabel/3.2.0/splash.png
/usr/local/share/openbabel/3.2.0/superatom.txt
/usr/local/share/openbabel/3.2.0/svgformat.script
/usr/local/share/openbabel/3.2.0/templates.sdf
/usr/local/share/openbabel/3.2.0/torlib.txt
/usr/local/share/openbabel/3.2.0/torsion.txt
/usr/local/share/openbabel/3.2.0/types.txt