OBSPECTROPHORE(1)        General Commands Manual (urm)       OBSPECTROPHORE(1)

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: <https://openbabel.org/>

AUTHORS
     Open Babel is developed by a cast of many, including current maintainers
     Geoff Hutchison, Chris Morley, Michael Banck, and innumerable others who
     have contributed fixes and additions.  For more contributors to Open
     Babel, see <https://openbabel.org/docs/Introduction/thanks.html>

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 3.2                   May 26, 2026                   Open Babel 3.2