This is the command obspectrophore that can be run in the OnWorks free hosting provider using one of our multiple free online workstations such as Ubuntu Online, Fedora Online, Windows online emulator or MAC OS online emulator
PROGRAM:
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.
Use obspectrophore online using onworks.net services
