Paket: python-openbabel (2.4.1+dfsg-3)

[ Källkod: openbabel  ]

Chemical toolbox library (python bindings)

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 Python binding.

Märken: Software Development: Python Development, Field: Chemistry, Implemented in: implemented-in::c++, role::shared-lib

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Arkitektur	Paketstorlek	Installerad storlek	Filer
i386	647,2 kbyte	4.163,0 kbyte	[filförteckning]