Paket: openbabel (3.1.1+dfsg-11 ve diğerleri)

[ 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:

 * obabel: 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 (>= 2.34) [m68k]

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

  dep: libc6 (>= 2.38) [alpha, ia64, m68k, sh4 değil]

  dep: libc6 (>= 2.40) [sh4]

• dep: libc6.1 (>= 2.36) [ia64]

  GNU C Library: Shared libraries
  ayrıca şunun tarafından sağlanan bir sanal paket libc6.1-udeb

  dep: libc6.1 (>= 2.38) [alpha]

• dep: libgcc-s1 (>= 3.0) [armel, armhf, hppa, ia64, m68k, sh4 değil]

  GCC support library

  dep: libgcc-s1 (>= 3.3.4) [sh4]

  dep: libgcc-s1 (>= 3.5) [armel, armhf]

  dep: libgcc-s1 (>= 4.2) [ia64]

• dep: libgcc-s2 (>= 4.2.1) [m68k]

  GCC support library

• dep: libgcc-s4 (>= 4.1.1) [hppa]

  GCC support library

• dep: libopenbabel7 (>= 3.1.1+dfsg)

  Chemical toolbox library

• dep: libstdc++6 (>= 11) [ia64]

  GNU Standard C++ Library v3

  dep: libstdc++6 (>= 13.1) [ia64 değil]

• dep: libunwind8 [ia64]

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

openbabel indir

Tüm mevcut mimariler için indir

Mimari	Sürüm	Paket Boyutu	Kurulu Boyut	Dosyalar
alpha (resmi olmayan port)	3.1.1+dfsg-11+b1	126,2 kB	1.453,0 kB	[dosya listesi]
amd64	3.1.1+dfsg-11+b3	125,8 kB	628,0 kB	[dosya listesi]
arm64	3.1.1+dfsg-11+b2	117,4 kB	1.389,0 kB	[dosya listesi]
armel	3.1.1+dfsg-11+b2	119,8 kB	1.370,0 kB	[dosya listesi]
armhf	3.1.1+dfsg-11+b2	120,2 kB	1.370,0 kB	[dosya listesi]
hppa (resmi olmayan port)	3.1.1+dfsg-11+b2	129,2 kB	561,0 kB	[dosya listesi]
i386	3.1.1+dfsg-11+b3	128,2 kB	613,0 kB	[dosya listesi]
ia64 (resmi olmayan port)	3.1.1+dfsg-9	136,3 kB	731,0 kB	[dosya listesi]
m68k (resmi olmayan port)	3.1.1+dfsg-9+b1	131,6 kB	573,0 kB	[dosya listesi]
mips64el	3.1.1+dfsg-11+b2	126,5 kB	1.408,0 kB	[dosya listesi]
ppc64 (resmi olmayan port)	3.1.1+dfsg-11+b2	123,5 kB	1.471,0 kB	[dosya listesi]
ppc64el	3.1.1+dfsg-11+b2	124,4 kB	1.453,0 kB	[dosya listesi]
riscv64	3.1.1+dfsg-11+b2	123,0 kB	513,0 kB	[dosya listesi]
s390x	3.1.1+dfsg-11+b2	123,4 kB	560,0 kB	[dosya listesi]
sh4 (resmi olmayan port)	3.1.1+dfsg-11+b1	141,9 kB	1.369,0 kB	[dosya listesi]
sparc64 (resmi olmayan port)	3.1.1+dfsg-11+b2	120,6 kB	19.659,0 kB	[dosya listesi]
x32 (resmi olmayan port)	3.1.1+dfsg-11	123,7 kB	585,0 kB	[dosya listesi]