Пакет: openbabel (3.1.1+dfsg-11 и други) [debports]

[ Източник:  ]

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

Други пакети, свързани с openbabel

• dep: libc6 (>= 2.38)

  GNU C Library: Shared libraries
  също и виртуален пакет, предлаган от libc6-udeb

• dep: libgcc-s4 (>= 4.1.1)

  GCC support library

• dep: libopenbabel7 (>= 3.1.1+dfsg)

  Chemical toolbox library

• dep: libstdc++6 (>= 13.1)

  GNU Standard C++ Library v3

Изтегляне на openbabel

Изтегляне за всички налични архитектури

Архитектура	Версия	Големина на пакета	Големина след инсталиране	Файлове
hppa (неофициална архитектура)	3.1.1+dfsg-11+b1	129,1 кБ	561,0 кБ	[списък на файловете]