alla flaggor
buster  ] [  bullseye  ] [  bookworm  ] [  trixie  ] [  sid  ]
[ Källkod: openbabel  ]

Paket: openbabel (2.4.1+dfsg-3)

Länkar för openbabel

Screenshot

Debianresurser:

Hämta källkodspaketet openbabel:

Ansvariga:

Externa resurser:

Liknande paket:

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

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

Andra paket besläktade med openbabel

  • beror
  • rekommenderar
  • föreslår
  • enhances

Hämta openbabel

Hämtningar för alla tillgängliga arkitekturer
Arkitektur Paketstorlek Installerad storlek Filer
amd64 124,6 kbyte616,0 kbyte [filförteckning]
arm64 117,5 kbyte524,0 kbyte [filförteckning]
armhf 114,4 kbyte433,0 kbyte [filförteckning]
i386 125,7 kbyte601,0 kbyte [filförteckning]