debian man page for obgen

obgen(1)						      User's Reference Manual							  obgen(1)

NAME
     obgen -- generate 3D coordinates for a molecule

SYNOPSIS
     obgen [OPTIONS] filename

DESCRIPTION
     The obgen tool will generate 3D coordinates for molecules in a file (e.g. multi-molecule SMILES files). The resulting structure will be opti-
     mized 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.

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

     -ff forcefield
	   Select the forcefield

EXAMPLES
     View the possible options, including available forcefields:
	   obgen

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

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

SEE ALSO
     babel(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>

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 oth-
     ers who have contributed fixes and additions.  For more contributors to Open Babel, see <http://openbabel.org/wiki/THANKS>

COPYRIGHT
     Copyright (C) 2007-2008 by Tim Vandermeersch.

      This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by
     the Free Software Foundation version 2 of the License.

      This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABIL-
     ITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU General Public License for more details.

Open Babel 2.2							   July 4, 2008 						    Open Babel 2.2