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Entwicklerinformationen
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| libopenbabel-dev | Chemical toolbox library (development files) | Mehr ... |
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:
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* 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
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File formats Open Babel supports include PDB, XYZ, CIF, CML, SMILES, MDL
Molfile, ChemDraw, Gaussian, GAMESS, MOPAC and MPQC.
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This package contains the static library and the header files. |
| libopenbabel1 | Convert and manipulate chemical data files | Mehr ... |
Openbabel is a GPL and C++ rewrite of the 'babel' program to convert the
various file formats used in chemical software. The command-line interface
is mostly identical to the old 'babel' executable and recognizes these
file formats among many others:
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Alchemy, ChemDraw, CML, GAMESS, Gaussian, HyperChem, MDL Isis and Molfile,
MOPAC, MPQC, PDB, SMILES and XYZ.
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This package contains the shared library. |
| libopenbabel3 | Chemical toolbox library | Mehr ... |
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 contains the shared library. |
| openbabel | Chemical toolbox utilities | Mehr ... |
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.
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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 |
| python-openbabel | Chemical toolbox library (python bindings) | Mehr ... |
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 contains the Python binding. |
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