Paket: openbabel (2.4.1+dfsg-3)

[ Kaynak: openbabel  ]

Chemical toolbox utilities (cli)

Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It allows one 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
 * obgen: Generate 3D coordinates for a molecule
 * obprop: Print standard molecular properties
 * obfit: Superimpose two molecules based on a pattern
 * obrotamer: Generate conformer/rotamer coordinates
 * obconformer: Generate low-energy conformers
 * obchiral: Print molecular chirality information
 * obrotate: Rotate dihedral angle of molecules in batch mode
 * obprobe: Create electrostatic probe grid

Etiketler: Alan: Kimya, Geliştirildiği dil: C++, Kullanıcı Arayüzü: interface::commandline, role::program, Kapsam: Yardımcı Araç, Amaç: Veri Dönüştürme

openbabel ile İlgili Diğer Paketler

• dep: libc6 (>= 2.14)

  GNU C Library: Shared libraries
  ayrıca şunun tarafından sağlanan bir sanal paket libc6-udeb

• dep: libgcc1 (>= 1:3.0)

  GCC support library

• dep: libgomp1 (>= 4.2.1)

  GCC OpenMP (GOMP) support library

• dep: libopenbabel5

  Chemical toolbox library

• dep: libstdc++6 (>= 5.2)

  GNU Standard C++ Library v3

• dep: zlib1g (>= 1:1.1.4)

  compression library - runtime

openbabel indir

Tüm mevcut mimariler için indir

Mimari	Paket Boyutu	Kurulu Boyut	Dosyalar
amd64	124,6 kB	616,0 kB	[dosya listesi]