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[ 原始碼: openbabel  ]

套件:libopenbabel-dev(2.4.1+dfsg-3)

libopenbabel-dev 的相關連結

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下載原始碼套件 openbabel

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Chemical toolbox library (development files)

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 static library and the header files.

標籤: 軟體開發: C++ 開發, 函式庫, 領域: 化學, 實做語言: implemented-in::c++, role::devel-lib, 角色: 程式, Purpose: 資料轉換

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