Paketti: openbabel (3.1.1+dfsg-6)

[ Source: 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

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

Muut pakettiin openbabel liittyvät paketit

• dep: libc6 (>= 2.14) [amd64]

  GNU-C-kirjasto: jaetut kirjastot
  myös näennäispaketti, jonka toteuttaa libc6-udeb

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

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

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

  GCC:n apukirjasto

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

• dep: libopenbabel7 (>= 3.1.1+dfsg)

  Chemical toolbox library

• dep: libstdc++6 (>= 5.2)

  GNU standardi C++ -kirjasto, versio 3

Imuroi openbabel

Imurointi kaikille saataville arkkitehtuureille

Arkkitehtuuri	Paketin koko	Koko asennettuna	Tiedostot
amd64	130.8 kt	630.0 kt	[tiedostoluettelo]
arm64	122.4 kt	555.0 kt	[tiedostoluettelo]
armel	123.5 kt	520.0 kt	[tiedostoluettelo]
armhf	123.6 kt	464.0 kt	[tiedostoluettelo]
i386	133.0 kt	616.0 kt	[tiedostoluettelo]
mips64el	127.1 kt	606.0 kt	[tiedostoluettelo]
mipsel	127.0 kt	555.0 kt	[tiedostoluettelo]
ppc64el	130.0 kt	1,395.0 kt	[tiedostoluettelo]
s390x	122.8 kt	562.0 kt	[tiedostoluettelo]