comparison mayachemtools/docs/modules/txt/MolecularDescriptors.txt @ 0:73ae111cf86f draft

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NAME
    MolecularDescriptors - MolecularDescriptors class

SYNOPSIS
    use MolecularDescriptors::MolecularDescriptors;

    use MolecularDescriptors::MolecularDescriptors qw(:all);

DESCRIPTION
    MolecularDescriptors base class used to derive all other molecular
    descriptors classes provides the following methods:

    new, AddDescriptorNames, AddDescriptorValues, GetDescriptorNames,
    GetDescriptorNamesAndValues, GetDescriptorValueByName,
    GetDescriptorValues, IsDescriptorsGenerationSuccessful,
    SetDescriptorNames, SetDescriptorValues, SetMolecule, SetType

    MolecularDescriptors class is derived from ObjectProperty base class
    which provides methods not explicitly defined in Fingerprints 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>();

  METHODS
    new
            $NewMolecularDescriptors = new MolecularDescriptors::
                                       MolecularDescriptors(%NamesAndValues);

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

            Molecule = '';
            Type = '';

    AddDescriptorNames
            $MolecularDescriptors->AddDescriptorNames(@Name);

        Adds specified descriptor *Names* to the list of available
        descriptor names and returns *MolecularDescriptors*.

    AddDescriptorValues
            $MolecularDescriptors->AddDescriptorValues(@Values);

        Adds specified descriptor *Values* to the list of calculated
        descriptor values and returns *MolecularDescriptors*.

    GetDescriptorNames
            @Names = $MolecularDescriptors->GetDescriptorNames();

        Returns an array containing all available descriptor names.

    GetDescriptorNamesAndValues
            %NamesAndValuesReturn = $MolecularDescriptors->
                                      GetDescriptorNamesAndValues();

        Returns a hash containing all available descriptor names and
        calculated values.

    GetDescriptorValueByName
            $Value = $MolecularDescriptors->
                                      GetDescriptorValueByName($Name);

        Returns calculated value for a specified descriptor name. A string
        None is returned for unknown descriptor names or for those
        descriptors whose values haven't been calculated.

    GetDescriptorValues
            @Values = $MolecularDescriptors->GetDescriptorValues();

        Returns an array containing calculated descriptor values for all
        available descriptors. Unless CalculateDescriptorsValues method has
        been successfully invoked on a *MolecularDescriptors* object, value
        of each descriptor corresponds to string None.

    IsDescriptorsGenerationSuccessful
            $Status = $MolecularDescriptors->
                                      IsDescriptorsGenerationSuccessful();

        Returns 1 or 0 based on whether molecular descriptors generation was
        successful. For a successful molecular descriptors calculation, all
        available descriptors must have a values other than a string *None*
        which are set by CalculateDescriptorsValues method after successful
        completion of descriptors calculation.

    SetDescriptorNames
            $MolecularDescriptors->SetDescriptorNames(@Names);

        Sets names of available descriptors to specified names and returns
        *MolecularDescriptors*.

    SetDescriptorValues
            $MolecularDescriptors->SetDescriptorValues(@Values);

        Sets values of available descriptors to specified values and returns
        *MolecularDescriptors*.

    SetMolecule
            $MolecularDescriptors->SetMolecule($Molecule);

        Sets molecule to use during calculation of molecular descriptors and
        returns *MolecularDescriptors*.

    SetType
            $MolecularDescriptors->SetType($Type);

        Sets *Type* for *MolecularDescriptors* object and returns
        *MolecularDescriptors*.

AUTHOR
    Manish Sud <[e-mail]>

SEE ALSO
    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.