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NAME

SLogPAndSMRDescriptors

SYNOPSIS

use MolecularDescriptors::SLogPAndSMRDescriptors;

use MolecularDescriptors::SLogPAndSMRDescriptors qw(:all);

DESCRIPTION

SLogPAndSMRDescriptors class provides the following methods:

new, GenerateDescriptors, GetDescriptorNames, StringifySLogPAndSMRDescriptors

SLogPAndSMRDescriptors is derived from MolecularDescriptors class which in turn is derived from ObjectProperty base class that provides methods not explicitly defined in SLogPAndSMRDescriptors, MolecularDescriptors or ObjectProperty classes using Perl's AUTOLOAD functionality. These methods are generated on-the-fly for a specified object property:

After SLogP atom types [ Ref 89 ] has been assigned to all atoms in a molecule using AtomTypes::SLogPAndSMR.pm module, SLogP (calculated logP) and SMR (calculated molar refractivity) values are calculated by adding up LogP and MR contributions of each atom type.

METHODS

new

$NewSLogPAndSMRDescriptors = new MolecularDescriptors:: SLogPAndSMRDescriptors( %NamesAndValues);

Using specified SLogPAndSMRDescriptors property names and values hash, new method creates a new object and returns a reference to newly created SLogPAndSMRDescriptors object. By default, the following properties are initialized:

Molecule = ''
Type = 'SLogPAndSMR'
@DescriptorNames = ('SLogP', 'SMR')
@DescriptorValues = ('None', 'None')

Examples:

$SLogPAndSMRDescriptors = new MolecularDescriptors:: SLogPAndSMRDescriptors();

$SLogPAndSMRDescriptors->SetMolecule($Molecule);
$SLogPAndSMRDescriptors->GenerateDescriptors();
print "SLogPAndSMRDescriptors: $SLogPAndSMRDescriptors\n";

GenerateDescriptors

$SLogPAndSMRDescriptors->GenerateDescriptors();

Calculate SLogP and SMR values for a molecule and returns SLogPAndSMRDescriptors.

GetDescriptorNames

@DescriptorNames = $SLogPAndSMRDescriptors->GetDescriptorNames();
@DescriptorNames = MolecularDescriptors::SLogPAndSMRDescriptors:: GetDescriptorNames();

Returns all available descriptor names as an array.

StringifySLogPAndSMRDescriptors

$String = $SLogPAndSMRDescriptors->StringifySLogPAndSMRDescriptors();

Returns a string containing information about SLogPAndSMRDescriptors object.

AUTHOR

Manish Sud

SEE ALSO

MolecularDescriptors.pm, MolecularDescriptorsGenerator.pm

COPYRIGHT

Copyright (C) 2024 Manish Sud. All rights reserved.

This file is part of MayaChemTools.

MayaChemTools is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version.