NAME¶
obspectrophore
—
SPECTROPHORE calculator
SYNOPSIS¶
obspectrophore |
[ options ]
-i
input_file |
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.