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[ 源代码: openbabel  ]

软件包:openbabel(2.4.1+dfsg-3)

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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

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硬件架构 软件包大小 安装后大小 文件
amd64 124.6 kB616.0 kB [文件列表]
arm64 117.5 kB524.0 kB [文件列表]
armel 114.7 kB493.0 kB [文件列表]
armhf 114.4 kB433.0 kB [文件列表]
i386 125.7 kB601.0 kB [文件列表]
mips 118.3 kB532.0 kB [文件列表]
mips64el 119.9 kB579.0 kB [文件列表]
mipsel 119.6 kB532.0 kB [文件列表]
ppc64el 123.1 kB1,468.0 kB [文件列表]
s390x 117.6 kB548.0 kB [文件列表]