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Paketbeschreibung
Paketname | openbabel |
Beschreibung | Chemical toolbox utilities |
Archiv/Repository | Offizielles Ubuntu Archiv lucid (universe) |
Version | 2.2.3-1build1 |
Sektion | universe/science |
Priorität | optional |
Installierte Größe | 464 Byte |
Hängt ab von | libc6 (>= 2.4), libgcc1 (>= 1:4.1.1), libopenbabel3, libstdc++6 (>= 4.4.0), zlib1g (>= 1:1.1.4) |
Empfohlene Pakete | |
Paketbetreuer | Ubuntu Developers |
Quelle | |
Paketgröße | 108494 Byte |
Prüfsumme MD5 | 5c8cdb26dd78ee0cb0b2f82901a47d74 |
Prüfsumme SHA1 | 982bf8c45317807710c6b02cecc0a41b5ce6aa0e |
Prüfsumme SHA256 | 9c9e64478acf3db9295525737e12976e6d65a7fa55ec1fb286e179656c785a08 |
Link zum Herunterladen | openbabel_2.2.3-1build1_i386.deb |
Ausführliche 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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Impressum
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