view mayachemtools/docs/modules/txt/Fsp3CarbonsDescriptors.txt @ 9:ab29fa5c8c1f draft default tip

Uploaded

NAME
    Fsp3CarbonsDescriptors

SYNOPSIS
    use MolecularDescriptors::Fsp3CarbonsDescriptors;

    use MolecularDescriptors::Fsp3CarbonsDescriptors qw(:all);

DESCRIPTION
    Fsp3CarbonsDescriptors class provides the following methods:

    new, GenerateDescriptors, GetDescriptorNames,
    StringifyFsp3CarbonsDescriptors

    Fsp3CarbonsDescriptors is derived from MolecularDescriptors class which
    in turn is derived from ObjectProperty base class that provides methods
    not explicitly defined in Fsp3CarbonsDescriptors, MolecularDescriptors
    or ObjectProperty classes using Perl's AUTOLOAD functionality. These
    methods are generated on-the-fly for a specified object property:

        Set<PropertyName>(<PropertyValue>);
        $PropertyValue = Get<PropertyName>();
        Delete<PropertyName>();

    Fraction sp3 carbons (Fsp3Carbons) [ Ref 115-116, Ref 119 ] value is
    calculated by dividing the number of sp3 carbons (Sp3Carbons) with the
    total number of carbons in a molecule.

  METHODS
    new
            $NewFsp3CarbonsDescriptors = new MolecularDescriptors::
                                         Fsp3CarbonsDescriptors(%NamesAndValues);

        Using specified *Fsp3CarbonsDescriptors* property names and values
        hash, new method creates a new object and returns a reference to
        newly created Fsp3CarbonsDescriptors object. By default, the
        following properties are initialized:

            Molecule = ''
            Type = 'Fsp3Carbons'
            @DescriptorNames = ('Fsp3Carbons', 'Sp3Carbons')
            @DescriptorValues = ('None', 'None')

        Examples:

            $Fsp3CarbonsDescriptors = new MolecularDescriptors::Fsp3CarbonsDescriptors(
                                      'Molecule' => $Molecule);

            $Fsp3CarbonsDescriptors = new MolecularDescriptors::Fsp3CarbonsDescriptors();

            $Fsp3CarbonsDescriptors->SetMolecule($Molecule);
            $Fsp3CarbonsDescriptors->GenerateDescriptors();
            print "Fsp3CarbonsDescriptors: $Fsp3CarbonsDescriptors\n";

    GenerateDescriptors
            $Fsp3CarbonsDescriptors->GenerateDescriptors();

        Calculates Fsp3Carbons and Sp3Carbons values for a molecule and
        returns *Fsp3CarbonsDescriptors*.

    GetDescriptorNames
            @DescriptorNames = $Fsp3CarbonsDescriptors->GetDescriptorNames();
            @DescriptorNames = MolecularDescriptors::Fsp3CarbonsDescriptors::
                               GetDescriptorNames();

        Returns all available descriptor names as an array.

    StringifyFsp3CarbonsDescriptors
            $String = $Fsp3CarbonsDescriptors->StringifyFsp3CarbonsDescriptors();

        Returns a string containing information about
        *Fsp3CarbonsDescriptors* object.

AUTHOR
    Manish Sud <[e-mail]>

SEE ALSO
    MolecularDescriptors.pm, MolecularDescriptorsGenerator.pm

COPYRIGHT
    Copyright (C) 2015 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.