obrotamer(1) General Commands Manual (urm) obrotamer(1)

obrotamergenerate conformer/rotamer coordinates

obrotamer filename

The obrotamer tool can be used as part of a conformational search by generating random isomers based on rotating dihedral angles. These rotamers are not conformers -- that is, obrotamer does not perform geometry optimization after generating the rotamer structure. The obminimize tool can do geometry optimization using molecular mechanics.

obrotamer baseconformer.sdf > rotamer1.sdf

Generate a random rotational isomer of baseconformer.sdf and write it to rotamer1.sdf

obabel(1), obenergy(1), obfit(1), obgrep(1), obminimize(1), obrotate(1).

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Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
Some portions Copyright (C) 2001-2007 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.

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October 10, 2019 Open Babel 3.1