obgen man page
obgen — generate 3D coordinates for a molecule
|obgen|| [ |
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.
If no filename is given, obgen will give all options including the available forcefields.
Select the forcefield
View the possible options, including available forcefields:
Generate 3D coordinates for the molecule(s) in file test.smi:
Generate 3D coordinates for the molecule(s) in file test.smi using the UFF forcefield:
obgen -ff UFF test.smi
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>
The obgen program was contributed by
Open Babel is developed by a cast of many, including currrent maintainers, , , and innumerable others who have contributed fixes and additions. For more contributors to Open Babel, see < http://openbabel.org/wiki/THANKS>
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.