Paket: openbabel (3.1.1+dfsg-6)

[ Källkod: 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

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

Andra paket besläktade med openbabel

• dep: libc6 (>= 2.14) [amd64]

  GNU C-bibliotek: Delade bibliotek
  också ett virtuellt paket som tillhandahålls av libc6-udeb

  dep: libc6 (>= 2.17) [arm64, ppc64el]

  dep: libc6 (>= 2.7) [ej amd64, arm64, ppc64el]

• dep: libgcc-s1 (>= 3.0) [ej armel, armhf]

  GCC stödbibliotek

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

• dep: libopenbabel7 (>= 3.1.1+dfsg)

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• dep: libstdc++6 (>= 5.2)

  GNU standardbibliotek v3 för C++

Hämta openbabel

Hämtningar för alla tillgängliga arkitekturer

Arkitektur	Paketstorlek	Installerad storlek	Filer
amd64	130,8 kbyte	630,0 kbyte	[filförteckning]
arm64	122,4 kbyte	555,0 kbyte	[filförteckning]
armel	123,5 kbyte	520,0 kbyte	[filförteckning]
armhf	123,6 kbyte	464,0 kbyte	[filförteckning]
i386	133,0 kbyte	616,0 kbyte	[filförteckning]
mips64el	127,1 kbyte	606,0 kbyte	[filförteckning]
mipsel	127,0 kbyte	555,0 kbyte	[filförteckning]
ppc64el	130,0 kbyte	1.395,0 kbyte	[filförteckning]
s390x	122,8 kbyte	562,0 kbyte	[filförteckning]