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.

Open Babel 3.1                                    Oct 10, 2019                                 obspectrophore(1)