Package: openbabel (2.3.1+dfsg-2 and others)

[ Source: openbabel  ]

Chemical toolbox utilities (cli)

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: interface::commandline, 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 (>= 2.13) [s390x]

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

  dep: libc6 (>= 2.2.5) [amd64]

  dep: libc6 (>= 2.3.6-6~) [i386]

  dep: libc6 (>= 2.4) [armel, armhf, mips, mipsel, 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, armhf]

  GCC támogató programkönyvtár

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

• dep: libopenbabel4

  Chemical toolbox library

• dep: libstdc++6 (>= 4.4.0)

  GNU Standard C++ Library v3

• 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	2.3.1+dfsg-2+b1	278.8 kB	527.0 kB	[list of files]
armel	2.3.1+dfsg-2+b1	275.2 kB	523.0 kB	[list of files]
armhf	2.3.1+dfsg-2	265.3 kB	473.0 kB	[list of files]
i386	2.3.1+dfsg-2+b1	272.1 kB	517.0 kB	[list of files]
ia64	2.3.1+dfsg-2+b1	307.3 kB	678.0 kB	[list of files]
kfreebsd-amd64	2.3.1+dfsg-2+b1	277.4 kB	515.0 kB	[list of files]
kfreebsd-i386	2.3.1+dfsg-2+b1	272.3 kB	466.0 kB	[list of files]
mips	2.3.1+dfsg-2+b1	268.2 kB	528.0 kB	[list of files]
mipsel	2.3.1+dfsg-2	269.8 kB	528.0 kB	[list of files]
powerpc	2.3.1+dfsg-2+b1	271.1 kB	517.0 kB	[list of files]
s390	2.3.1+dfsg-2+b1	275.2 kB	524.0 kB	[list of files]
s390x	2.3.1+dfsg-2	283.8 kB	584.0 kB	[list of files]
sparc	2.3.1+dfsg-2+b1	267.5 kB	508.0 kB	[list of files]