Package: openbabel (2.2.3-1 and others)

[ Source: openbabel  ]

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

• dep: libc0.1 (>= 2.3) [kfreebsd-amd64, kfreebsd-i386]

  Embedded GNU C Library: Shared libraries
  also a virtual package provided by libc0.1-udeb

• dep: libc6 (>= 2.1.3) [i386]

  Embedded GNU C Library: Shared libraries
  also a virtual package provided by libc6-udeb

  dep: libc6 (>= 2.2) [mips, mipsel]

  dep: libc6 (>= 2.2.5) [amd64]

  dep: libc6 (>= 2.4) [armel, powerpc, s390]

  dep: libc6 (>= 2.6) [sparc]

• dep: libc6.1 (>= 2.2) [ia64]

  Embedded GNU C Library: Shared libraries
  also a virtual package provided by libc6.1-udeb

• dep: libgcc1 (>= 1:4.1.1) [not armel, kfreebsd-amd64, kfreebsd-i386]

  GCC támogató programkönyvtár

  dep: libgcc1 (>= 1:4.4) [kfreebsd-amd64, kfreebsd-i386]

  dep: libgcc1 (>= 1:4.4.0) [armel]

• dep: libopenbabel3

  Chemical toolbox library

• dep: libstdc++6 (>= 4.4) [kfreebsd-amd64, kfreebsd-i386]

  A GNU Szabványos C++ Programkönyvtár v3

  dep: libstdc++6 (>= 4.4.0) [not kfreebsd-amd64, kfreebsd-i386]

• dep: libunwind7 [ia64]

  A library to determine the call-chain of a program - runtime

• dep: zlib1g (>= 1:1.1.4)

  tömörítő könyvtár - futásidejű

Download openbabel

Download for all available architectures

Architecture	Version	Package Size	Installed Size	Files
amd64	2.2.3-1+b1	121.4 kB	432.0 kB	[list of files]
armel	2.2.3-1+b2	119.4 kB	440.0 kB	[list of files]
i386	2.2.3-1+b1	118.2 kB	424.0 kB	[list of files]
ia64	2.2.3-1+b2	147.1 kB	604.0 kB	[list of files]
kfreebsd-amd64	2.2.3-1+b1	121.7 kB	402.0 kB	[list of files]
kfreebsd-i386	2.2.3-1+b1	117.1 kB	350.0 kB	[list of files]
mips	2.2.3-1+b1	116.7 kB	460.0 kB	[list of files]
mipsel	2.2.3-1+b1	116.0 kB	460.0 kB	[list of files]
powerpc	2.2.3-1+b1	117.3 kB	424.0 kB	[list of files]
s390	2.2.3-1+b1	120.3 kB	432.0 kB	[list of files]
sparc	2.2.3-1+b1	116.5 kB	420.0 kB	[list of files]