obrotamer -- generate conformer/rotamer coordinates
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.
Generate a random rotational isomer of
baseconformer.sdf and write it to
obrotamer baseconformer.sdf >rotamer1.sdf
The web pages for Open Babel can be found at: <http://openbabel.sourceforge.net/>
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 the Contributor list
Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
Some portions Copyright (C) 2001-2007 by Geoffrey R. Hutchison and other contributors.
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