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 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 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 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 MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public
License for more details.