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Distribution |
Debian testing |
Abteilung |
science |
Quelle |
openbabel |
Version |
2.2.3-1+b1 |
Maintainer |
Debichem Team <debichem-devel@lists.alioth.debian.org>
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Beschreibung |
Open 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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Abhängig von | libc6 (>= 2.2.5), libgcc1 (>= 1:4.1.1), libopenbabel3, libstdc++6 (>= 4.4.0), zlib1g (>= 1:1.1.4) |
Offizielle Seiten |
Paket
Entwicklerinformationen
Bugs (Binärpaket)
Bugs (Quellpaket) |
Download |
amd64 |
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