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Paketbeschreibung


Paketnameopenbabel
BeschreibungChemical toolbox utilities
Archiv/RepositoryOffizielles Debian Archiv squeeze (main)
Version2.2.3-1+b1
Sektionscience
Prioritätoptional
Installierte Größe424 Byte
Hängt ab vonlibc6 (>= 2.1.3), libgcc1 (>= 1:4.1.1), libopenbabel3, libstdc++6 (>= 4.4.0), zlib1g (>= 1:1.1.4)
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PaketbetreuerDebichem Team
Quelleopenbabel (2.2.3-1)
Paketgröße121004 Byte
Prüfsumme MD5da40964bce96bf43c7832b307325d9f8
Prüfsumme SHA1fdf00ce9c9ed5dc7cc692d678552dfd571ce37b1
Prüfsumme SHA25681bb3b9cedc5dd428311dfdea3df938df1e2956265d67b6224e55d303d495e89
Link zum Herunterladenopenbabel_2.2.3-1+b1_i386.deb
Ausführliche BeschreibungOpen Babel is a chemical toolbox designed to speak the many languages of chemical data. It allows 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 includes the following utilities: * babel: Convert between various chemical file formats * obenergy: Calculate the energy for a molecule * obminimize: Optimize the geometry, minimize the energy for a molecule * obgrep: Molecular search program using SMARTS pattern * obprop: Print standard molecular properties * obfit: Superimpose two molecules based on a pattern * obrotamer: Generate conformer/rotamer coordinates * obchiral: Print molecular chirality information * obrotate: Rotate dihedral angle of molecules in batch mode

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