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[ 源代码: openbabel  ]

软件包:openbabel-gui(3.1.1+dfsg-11)

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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 91.1 kB398.0 kB [文件列表]
arm64 81.5 kB425.0 kB [文件列表]
armel 75.3 kB263.0 kB [文件列表]
armhf 76.4 kB231.0 kB [文件列表]
i386 93.1 kB319.0 kB [文件列表]
mips64el 80.3 kB381.0 kB [文件列表]
ppc64el 86.9 kB422.0 kB [文件列表]
riscv64 83.2 kB314.0 kB [文件列表]
s390x 86.0 kB358.0 kB [文件列表]