Paket: openbabel (3.1.1+dfsg-11 und andere)

[ Quellcode: 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

Markierungen: Feld: Chemie, Implementiert in: C++, Benutzer-Schnittstellen: interface::commandline, role::program, Zweck: Hilfswerkzeug, Zweck: Daten-Konvertierung

Andere Pakete mit Bezug zu openbabel

• dep: libc6 (>= 2.38)

  GNU-C-Bibliothek: Laufzeitbibliotheken
  auch ein virtuelles Paket, bereitgestellt durch libc6-udeb

• dep: libgcc-s1 (>= 3.5)

  GCC Support-Bibliothek

• dep: libopenbabel7 (>= 3.1.1+dfsg)

  Chemical toolbox library

• dep: libstdc++6 (>= 13.1)

  GNU-Implementierung der Standard-C++-Bibliothek (Version 3)

openbabel herunterladen

Download für alle verfügbaren Architekturen

Architektur	Version	Paketgröße	Größe (installiert)	Dateien
armel	3.1.1+dfsg-11+b1	118,7 kB	502,0 kB	[Liste der Dateien]