obgen(1) User's Reference Manual obgen(1)NAMEobgen — generate 3D coordinates for a molecule
SYNOPSISobgen [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 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.
OPTIONS
If no filename is given, obgen will give all options including the avail‐
able 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 ALSObabel(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 others 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
