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[ 源代码: openbabel  ]

软件包:libopenbabel5(2.4.1+dfsg-3)

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Chemical toolbox library

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 shared library.

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硬件架构 软件包大小 安装后大小 文件
amd64 2,932.2 kB13,577.0 kB [文件列表]
arm64 2,682.0 kB12,421.0 kB [文件列表]
armhf 2,572.7 kB9,556.0 kB [文件列表]
i386 3,070.0 kB13,261.0 kB [文件列表]