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

     babel(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.