软件包：openbabel（2.4.1+dfsg-3）

[ 源代码： 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

标签: 领域: 化学, 实做语言: C++, 用户接口: interface::commandline, role::program, 范围: 实用程序, Purpose: 数据转换

其他与 openbabel 有关的软件包

• dep: libc6 (>= 2.14) [amd64]

  GNU C 语言运行库：共享库
  同时作为一个虚包由这些包填实： libc6-udeb

  dep: libc6 (>= 2.17) [arm64]

  dep: libc6 (>= 2.4) [armhf, i386]

• dep: libgcc1 (>= 1:3.0) [除 armhf]

  GCC 支持库

  dep: libgcc1 (>= 1:3.5) [armhf]

• dep: libgomp1 (>= 4.2.1)

  GCC OpenMP（GOMP）支持库

• dep: libopenbabel5

  Chemical toolbox library

• dep: libstdc++6 (>= 5.2)

  GNU 标准 C++ 库，第3版

• dep: zlib1g (>= 1:1.1.4)

  压缩库 - 运行时

下载 openbabel

下载可用于所有硬件架构的

硬件架构	软件包大小	安装后大小	文件
amd64	124.6 kB	616.0 kB	[文件列表]
arm64	117.5 kB	524.0 kB	[文件列表]
armhf	114.4 kB	433.0 kB	[文件列表]
i386	125.7 kB	601.0 kB	[文件列表]