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[ 源代码: openbabel  ]

软件包:openbabel-gui(2.4.1+dfsg-3)

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Chemical toolbox utilities (graphical user interface)

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 contains the openbabel GUI based on wxWidgets.

标签: 用户接口: Graphical User Interface, X 窗口系统, 角色: role::program, uitoolkit::wxwidgets, X 窗口系统: 应用程序

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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 97.1 kB399.0 kB [文件列表]
arm64 88.7 kB366.0 kB [文件列表]
armel 83.0 kB272.0 kB [文件列表]
armhf 84.4 kB240.0 kB [文件列表]
i386 99.0 kB320.0 kB [文件列表]
mips 88.1 kB338.0 kB [文件列表]
mips64el 89.1 kB389.0 kB [文件列表]
mipsel 89.3 kB338.0 kB [文件列表]
ppc64el 95.7 kB439.0 kB [文件列表]
s390x 88.9 kB363.0 kB [文件列表]