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.Dd July 4, 2008
.Os "Open Babel" 2.2
.Dt obgen 1 URM
.Sh NAME
.Nm obgen
.Nd "generate 3D coordinates for a molecule"
.Sh SYNOPSIS
.Nm
.Op Ar OPTIONS
.Ar filename
.Sh 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.
.Sh OPTIONS
If no filename is given, obgen will give all options including the
available forcefields.
.Bl -tag -width flag
.It Fl ff Ar forcefield
Select the forcefield
.El
.Sh EXAMPLES
.Pp
View the possible options, including available forcefields:
.Dl "obgen"
.Pp
Generate 3D coordinates for the molecule(s) in file test.smi:
.Dl "obgen test.smi"
.Pp
Generate 3D coordinates for the molecule(s) in file test.smi using the
UFF forcefield:
.Dl "obgen -ff UFF test.smi"
.Sh SEE ALSO
.Xr babel 1 ,
.Xr obminimize 1 ,
.Xr obconformer 1 .
.Pp
The web pages for Open Babel can be found at:
\%<\fBhttp://openbabel.org/\fR>
.Pp
The web pages for Open Babel Molecular Mechanics can be found at:
\%<\fBhttp://openbabel.org/wiki/Molecular_mechanics\fR>
.Sh AUTHORS
The obgen program was contributed by
.An Tim Vandermeersch.
.Pp
.An -nosplit
Open Babel is developed by a cast of many, including currrent maintainers
.An Geoff Hutchison ,
.An Chris Morley ,
.An Michael Banck ,
and innumerable others who have contributed fixes and additions.
For more contributors to Open Babel, see
\%<\fBhttp://openbabel.org/wiki/THANKS\fR>
.Sh COPYRIGHT
Copyright (C) 2007-2008 by Tim Vandermeersch.
.Pp
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.
.Pp
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
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