FreeBSD Manual Pages
UNTITLED() LOCAL UNTITLED() 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 op- timized 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 obabel(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 current maintain- ers Geoff Hutchison, Chris Morley, Michael Banck, and innumerable oth- ers 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 MER- CHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. Open Babel 3.1 Oct 10, 2019 obgen(1)
NAME | SYNOPSIS | DESCRIPTION | OPTIONS | EXAMPLES | SEE ALSO | AUTHORS | COPYRIGHT
Want to link to this manual page? Use this URL:
<https://man.freebsd.org/cgi/man.cgi?query=obgen&sektion=1&manpath=FreeBSD+Ports+14.3.quarterly>