Pacote: openbabel (2.4.1+dfsg-3)

[ Fonte: 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:

 * 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

Etiquetas: Campo: Química, Implementado em: C++, Interface de usuário(a): interface::commandline, role::program, Alcance: Utilitários, Propósito: Conversão de dados

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Download de openbabel

Baixe para todas as arquiteturas disponíveis

Arquitetura	Tamanho do pacote	Tamanho instalado	Arquivos
amd64	124.6 kB	616.0 kB	[lista de arquivos]
arm64	117.5 kB	524.0 kB	[lista de arquivos]
armhf	114.4 kB	433.0 kB	[lista de arquivos]
i386	125.7 kB	601.0 kB	[lista de arquivos]