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obgen — generate 3D coordinates for a molecule

Authors

       The obgen program was contributed by Tim Vandermeersch.

       Open Babel is developed by a cast of many, including currrent maintainers Geoff Hutchison, Chris  Morley,
       Michael Banck, and innumerable others who have contributed fixes and additions.  For more contributors to
       Open Babel, see <http://openbabel.org/wiki/THANKS>

Description

       The  obgen  tool will generate 3D coordinates for molecules in a file (e.g. multi-molecule SMILES files).
       The resulting structure will be optimized using the given forcefield and checked  for  the  lowest-energy
       conformer using a Monte Carlo search.  Output will be sent to standard output in the SDF file format.

Examples

       View the possible options, including available forcefields:
             obgen

       Generate 3D coordinates for the molecule(s) in file test.smi:
             obgentest.smi

       Generate 3D coordinates for the molecule(s) in file test.smi using the UFF forcefield:
             obgen-ffUFFtest.smi

Name

       obgen — generate 3D coordinates for a molecule

Options

       If no filename is given, obgen will give all options including the available forcefields.

       -ffforcefield
             Select the forcefield

See Also

obabel(1), obminimize(1), obconformer(1).

       The web pages for Open Babel can be found at: <http://openbabel.org/>

       The     web     pages     for     Open     Babel     Molecular     Mechanics    can    be    found    at:
       <http://openbabel.org/wiki/Molecular_mechanics>

Synopsis

obgen [OPTIONS] filename

See Also