obconformer — generate conformer coordinates
Contents
Copyright
Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
Some portions Copyright (C) 2001-2008 by Geoffrey R. Hutchison and other contributors.
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.
Open Babel 3.1 Oct 10, 2019 obconformer(1)
Description
The obconformer tool can be used as part of a conformational study by generating random conformers using
a Monte Carlo search. The best conformer out of the batch of conformers will be output, after taking the
supplied number of geometry optimization steps. By default, obconformer uses the MMFF94 force field.
Examples
obconformer250100baseconformer.sdf>rotamer1.sdf
Generate the best conformer (out of 250) of baseconformer.sdf and write it to rotamer1.sdf after 100
geometry optimization steps
Name
obconformer — generate conformer coordinates
See Also
obabel(1), obenergy(1), obfit(1), obgrep(1), obminimize(1), obrotate(1). The web pages for Open Babel can be found at: <http://openbabel.org/>
Synopsis
obconformer#-of-conformers#-of-optimization-stepsfilename[forcefield]
