Pakket: openbabel (3.1.1+dfsg-11 en anderen)

[ Bron: 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

Tags: Field: Chemistry, Implemented in: C++, User Interface: interface::commandline, role::program, Scope: Utility, Purpose: Data Conversion

Andere aan openbabel gerelateerde pakketten

• dep: libc6 (>= 2.34) [m68k, x32]

  GNU C Bibliotheek: Gedeelde bibliotheken
  Ook een virtueel pakket geboden door: libc6-udeb

  dep: libc6 (>= 2.38) [niet alpha, ia64, m68k, sh4, x32]

  dep: libc6 (>= 2.40) [sh4]

• dep: libc6.1 (>= 2.36) [ia64]

  GNU C Bibliotheek: Gedeelde bibliotheken
  Ook een virtueel pakket geboden door: libc6.1-udeb

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

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

  GCC support bibliotheek

  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 bibliotheek

• dep: libgcc-s4 (>= 4.1.1) [hppa]

  GCC support bibliotheek

• dep: libopenbabel7 (>= 3.1.1+dfsg)

  Chemical toolbox library

• dep: libstdc++6 (>= 11) [ia64]

  GNU Standard C++ Library v3

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

• dep: libunwind8 [ia64]

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

openbabel downloaden

Pakket downloaden voor alle beschikbare platforms

Platform	Versie	Pakketgrootte	Geïnstalleerde grootte	Bestanden
alpha (unofficial port)	3.1.1+dfsg-11	125,6 kB	1.452,0 kB	[overzicht]
amd64	3.1.1+dfsg-11+b1	125,6 kB	628,0 kB	[overzicht]
arm64	3.1.1+dfsg-11+b1	117,3 kB	1.389,0 kB	[overzicht]
armel	3.1.1+dfsg-11+b1	118,7 kB	502,0 kB	[overzicht]
armhf	3.1.1+dfsg-11+b1	119,0 kB	466,0 kB	[overzicht]
hppa (unofficial port)	3.1.1+dfsg-11+b1	129,1 kB	561,0 kB	[overzicht]
i386	3.1.1+dfsg-11+b1	128,1 kB	613,0 kB	[overzicht]
ia64 (unofficial port)	3.1.1+dfsg-9	136,3 kB	731,0 kB	[overzicht]
m68k (unofficial port)	3.1.1+dfsg-9+b1	131,6 kB	573,0 kB	[overzicht]
mips64el	3.1.1+dfsg-11+b1	122,1 kB	1.408,0 kB	[overzicht]
ppc64 (unofficial port)	3.1.1+dfsg-11+b1	123,3 kB	1.471,0 kB	[overzicht]
ppc64el	3.1.1+dfsg-11+b1	124,3 kB	1.453,0 kB	[overzicht]
riscv64	3.1.1+dfsg-11+b1	122,7 kB	509,0 kB	[overzicht]
s390x	3.1.1+dfsg-11+b1	123,2 kB	556,0 kB	[overzicht]
sh4 (unofficial port)	3.1.1+dfsg-11	141,5 kB	1.368,0 kB	[overzicht]
sparc64 (unofficial port)	3.1.1+dfsg-11+b1	120,5 kB	19.659,0 kB	[overzicht]
x32 (unofficial port)	3.1.1+dfsg-9+b1	122,7 kB	590,0 kB	[overzicht]