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UNTITLED() LOCAL UNTITLED() NAME obspectrophore -- SPECTROPHORE calculator SYNOPSIS obspectrophore [OPTIONS] -i input_file obspectrophore [-u | -h] DESCRIPTION obspectrophore can be used to generate Spectrophores, which are one-di- mensional descriptors generated from the property fields surrounding the molecules. This technology allows the accurate description of mol- ecules 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 ap- plied 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, Unit- Std and ZeroMeanAndUnitStd. -a value Specifies the required accuracy expressed as the angular step- size. 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 current maintain- ers Geoff Hutchison, Chris Morley, Michael Banck, and innumerable oth- ers 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 as- sure that no patent infringment claims will be issued against individu- als 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 MER- CHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. Open Babel 3.1 Oct 10, 2019 obspectrophore(1)
NAME | SYNOPSIS | DESCRIPTION | OPTIONS | SEE ALSO | AUTHORS | COPYRIGHT
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