NAME

     obspectrophore — SPECTROPHORE calculator

SYNOPSIS

     obspectrophore [options] -i input_file

     obspectrophore [-u | -h]

DESCRIPTION

     obspectrophore can be used to generate Spectrophores, which are one-dimensional descriptors generated from
     the property fields surrounding the molecules.  This technology allows the accurate description of
     molecules in terms of their surface properties or fields. Comparison of molecules property fields provides
     a robust structure-independent method of aligning actives from different chemical classes. When applied to
     molecules such as ligands and drugs, Spectrophores can be used as powerful molecular descriptors in the
     fields of chemoinformatics, virtual screening, and QSAR modeling.

OPTIONS

     -i file
           Specifies the molecular input file from which Spectrophores are to be calculated. The filetype is
           automatically detected from the file extension.

     -n value
           Specifies the kind of normalization that should be performed. Valid values are (without quotes): No
           (default), ZeroMean, UnitStd and ZeroMeanAndUnitStd.

     -a value
           Specifies the required accuracy expressed as the angular stepsize. Only the following discrete values
           are allowed: 1 | 2 | 5 | 10 | 15 | 20 (default) | 30 | 36 | 45 | 60

     -s value
           Specifies the kind of cages that should be used in terms of the underlying pointgroup: P1 or P-1.
           Valid values are (without quotes): No (default), Unique, Mirror and All.

     -r value
           Specifies the required resolution expressed as a real positive number. The default value is 3.0
           Angstrom. Negative values or a value equal to 0 generate an error message.

     -u    Display implementation details.

     -h    Display help message.

SEE ALSO

     obabel(1).

     The web pages for Open Babel can be found at: <http://openbabel.org/>

AUTHORS

     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 <http://openbabel.org/wiki/THANKS>

COPYRIGHT

     Copyright (C) 2005-2010 by Silicos NV

     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.

     The algorithm in this software has been covered by patent WO2009146735.  However, Silicos NV and the
     inventors of the above mentioned patent assure that no patent infringment claims will be issued against
     individuals or institutions that use this software under the GNU General Public 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.