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[ 原始碼: openbabel  ]

套件: openbabel-gui (2.3.1+dfsg-4)

openbabel-gui 的相關超連結

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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.

標籤: Interface Toolkit: wxWidgets

其他與 openbabel-gui 有關的套件

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下載 openbabel-gui

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硬體架構 套件大小 安裝後大小 檔案
ia64 240.9 kB469.0 kB [文件列表]