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[ Source: openbabel  ]

Package: openbabel (2.2.3-1 and others)

Chemical toolbox utilities

Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It allows to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas. Features include: 

 * Hydrogen addition and deletion
 * Support for Molecular Mechanics
 * Support for SMARTS molecular matching syntax
 * Automatic feature perception (rings, bonds, hybridization, aromaticity)
 * Flexible atom typer and perception of multiple bonds from atomic coordinates
 * Gasteiger-Marsili partial charge calculation

File formats Open Babel supports include PDB, XYZ, CIF, CML, SMILES, MDL Molfile, ChemDraw, Gaussian, GAMESS, MOPAC and MPQC.

This package includes the following utilities: 

 * babel: Convert between various chemical file formats
 * obenergy: Calculate the energy for a molecule
 * obminimize: Optimize the geometry, minimize the energy for a molecule
 * obgrep: Molecular search program using SMARTS pattern
 * obprop: Print standard molecular properties
 * obfit: Superimpose two molecules based on a pattern
 * obrotamer: Generate conformer/rotamer coordinates
 * obchiral: Print molecular chirality information
 * obrotate: Rotate dihedral angle of molecules in batch mode

Tags: Field: Chemistry, Implemented in: C++, User Interface: Command Line, Role: Program, Scope: Utility, Purpose: Data Conversion

Other Packages Related to openbabel

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  • dep: libc0.1 (>= 2.3) [kfreebsd-amd64, kfreebsd-i386]
    GNU C könyvtár: megosztott könyvtárak
    also a virtual package provided by libc0.1-udeb
  • dep: libc0.3 (>= 2.9) [hurd-i386]
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    also a virtual package provided by libc0.3-udeb
  • dep: libc6 (>= 2.1.3) [i386]
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    also a virtual package provided by libc6-udeb
    dep: libc6 (>= 2.2) [hppa, mips, mipsel]
    dep: libc6 (>= 2.2.5) [amd64]
    dep: libc6 (>= 2.4) [armel, powerpc, s390]
    dep: libc6 (>= 2.5-5) [m68k]
    dep: libc6 (>= 2.6) [sparc]
  • dep: libc6.1 (>= 2.2) [ia64]
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    dep: libc6.1 (>= 2.4) [alpha]
  • dep: libgcc1 (>= 1:4.1.1) [not armel, hppa, hurd-i386, kfreebsd-amd64, kfreebsd-i386, m68k]
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    dep: libgcc1 (>= 1:4.4) [kfreebsd-amd64, kfreebsd-i386]
    dep: libgcc1 (>= 1:4.4.0) [armel]
    dep: libgcc1 (>= 4.2.1) [hurd-i386]
  • dep: libgcc2 (>= 4.2.1) [m68k]
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  • dep: libgcc4 (>= 4.1.1) [hppa]
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  • dep: libopenbabel3
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  • dep: libstdc++6 (>= 4.2.1) [not armel, kfreebsd-amd64, kfreebsd-i386]
    A GNU Szabványos C++ Programkönyvtár v3
    dep: libstdc++6 (>= 4.4) [kfreebsd-amd64, kfreebsd-i386]
    dep: libstdc++6 (>= 4.4.0) [armel]
  • dep: libunwind7 (>= 0.98.5-6) [ia64]
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  • dep: zlib1g (>= 1:1.1.4)
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Download openbabel

Download for all available architectures
Architecture Version Package Size Installed Size Files
alpha 2.2.3-1 127.1 kB524 kB [list of files]
amd64 2.2.3-1 122.7 kB480 kB [list of files]
armel 2.2.3-1+b1 111.5 kB420 kB [list of files]
hppa 2.2.3-1 124.1 kB444 kB [list of files]
hurd-i386 2.2.3-1 115.3 kB428 kB [list of files]
i386 2.2.3-1 118.1 kB428 kB [list of files]
ia64 2.2.3-1+b1 146.3 kB604 kB [list of files]
kfreebsd-amd64 2.2.3-1 123.3 kB406 kB [list of files]
kfreebsd-i386 2.2.3-1 117.5 kB352 kB [list of files]
m68k (unofficial port) 2.2.1-1 221.2 kB532 kB [list of files]
mips 2.2.3-1 117.5 kB464 kB [list of files]
mipsel 2.2.3-1 117.1 kB464 kB [list of files]
powerpc 2.2.3-1 138.1 kB508 kB [list of files]
s390 2.2.3-1 119.0 kB432 kB [list of files]
sparc 2.2.3-1 118.8 kB428 kB [list of files]