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[ Bron: openbabel  ]

Pakket: openbabel (2.2.3-1 en anderen)

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

Andere aan openbabel gerelateerde pakketten

  • depends
  • recommends
  • suggests
  • dep: libc6 (>= 2.1.3) [i386]
    GNU C Bibliotheek: Gedeelde bibliotheken
    Ook een virtueel pakket geboden door: libc6-udeb
    dep: libc6 (>= 2.2) [hppa, mips, mipsel]
    dep: libc6 (>= 2.2.5) [amd64]
    dep: libc6 (>= 2.4) [armel, powerpc, s390]
    dep: libc6 (>= 2.6) [sparc]
  • dep: libc6.1 (>= 2.2) [ia64]
    GNU C Bibliotheek: Gedeelde bibliotheken
    Ook een virtueel pakket geboden door: libc6.1-udeb
  • dep: libgcc1 (>= 1:4.1.1) [niet armel, hppa]
    GCC support bibliotheek
    dep: libgcc1 (>= 1:4.4.0) [armel]
  • dep: libgcc4 (>= 4.1.1) [hppa]
    GCC support bibliotheek
  • dep: libopenbabel3
    Chemical toolbox library
  • dep: libstdc++6 (>= 4.2.1) [niet armel]
    De GNU stdc++ bibliotheek versie 3
    dep: libstdc++6 (>= 4.4.0) [armel]
  • dep: libunwind7 (>= 0.98.5-6) [ia64]
    Een bibliotheek om de aanroep-ketting van een programma te bepalen - runtime
  • dep: zlib1g (>= 1:1.1.4)
    compressiebibliotheek - programma's

openbabel downloaden

Pakket downloaden voor alle beschikbare platforms
Platform Versie Pakketgrootte Geïnstalleerde grootte Bestanden
amd64 2.2.3-1 122,7 kB480 kB [overzicht]
armel 2.2.3-1+b1 111,5 kB420 kB [overzicht]
hppa 2.2.3-1 124,1 kB444 kB [overzicht]
i386 2.2.3-1 118,1 kB428 kB [overzicht]
ia64 2.2.3-1+b1 146,3 kB604 kB [overzicht]
mips 2.2.3-1 117,5 kB464 kB [overzicht]
mipsel 2.2.3-1 117,1 kB464 kB [overzicht]
powerpc 2.2.3-1 138,1 kB508 kB [overzicht]
s390 2.2.3-1 119,0 kB432 kB [overzicht]
sparc 2.2.3-1 118,8 kB428 kB [overzicht]