Paket: openbabel (2.2.0-2)

[ Källkod: 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

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

Andra paket besläktade med openbabel

• dep: libc6 (>= 2.7-1) [ej alpha, ia64]

  GNU C Library: Shared libraries
  också ett virtuellt paket som tillhandahålls av libc6-udeb

• dep: libc6.1 (>= 2.7-1) [alpha, ia64]

  GNU C Library: Shared libraries
  också ett virtuellt paket som tillhandahålls av libc6.1-udeb

• dep: libgcc1 (>= 1:4.1.1) [ej arm, armel, hppa]

  GCC stödbibliotek

  dep: libgcc1 (>= 1:4.3) [arm, armel]

• dep: libgcc4 (>= 4.1.1) [hppa]

  GCC stödbibliotek

• dep: libopenbabel3

  Chemical toolbox library

• dep: libstdc++6 (>= 4.2.1) [ej armel]

  GNUs Standard C++-bibliotek v3

  dep: libstdc++6 (>= 4.3) [armel]

• dep: libunwind7 (>= 0.98.5-6) [ia64]

  Körtidsbibliotek för att bestämma programs anropskedjor

• dep: zlib1g (>= 1:1.1.4)

  Kompressionsbibliotek - körtidspaket

Hämta openbabel

Hämtningar för alla tillgängliga arkitekturer

Arkitektur	Paketstorlek	Installerad storlek	Filer
alpha	222,4 kbyte	596,0 kbyte	[filförteckning]
amd64	222,3 kbyte	580,0 kbyte	[filförteckning]
arm	219,9 kbyte	524,0 kbyte	[filförteckning]
armel	210,6 kbyte	516,0 kbyte	[filförteckning]
hppa	224,5 kbyte	540,0 kbyte	[filförteckning]
i386	217,4 kbyte	528,0 kbyte	[filförteckning]
ia64	246,0 kbyte	704,0 kbyte	[filförteckning]
mips	214,5 kbyte	560,0 kbyte	[filförteckning]
mipsel	217,4 kbyte	560,0 kbyte	[filförteckning]
powerpc	242,6 kbyte	616,0 kbyte	[filförteckning]
s390	218,8 kbyte	528,0 kbyte	[filförteckning]
sparc	217,7 kbyte	528,0 kbyte	[filförteckning]