obgen(1) | General Commands Manual (urm) | 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
obgen test.smi
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.
July 4, 2008 | Open Babel 2.2 |