comparison docs/modules/txt/AtomicDescriptors.txt @ 0:4816e4a8ae95 draft default tip

Uploaded

0:4816e4a8ae95

NAME
    AtomicDescriptors - AtomicDescriptors class

SYNOPSIS
    use AtomicDescriptors::AtomicDescriptors;

    use AtomicDescriptors::AtomicDescriptors qw(:all);

DESCRIPTION
    AtomicDescriptors base class used to derive all other atomic descriptors
    classes provides the following methods:

    new, GetDescriptorValue, GetDescriptorValues,
    IsDescriptorsGenerationSuccessful, SetDescriptorValue

    AtomicDescriptors 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
            $NewAtomicDescriptors = new AtomicDescriptors::
                                    AtomicDescriptors(%NamesAndValues);

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

            Molecule = '';
            Type = '';
            IgnoreHydrogens = 0;

    GetDescriptorValue
            $Value = $AtomicDescriptors->GetDescriptorValue($Atom);

        Returns calculated atomic descriptor *Value* for specified *Atom*.

    GetDescriptorValues
            %Values = $AtomicDescriptors->GetDescriptorValues();

        Returns calculated atomic descriptor values for all atoms as a hash
        with atom ID and atomic descriptor values as key/value pairs.

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

        Returns 1 or 0 based on whether atomic desctiptors calculations was
        successful. For a successful atomic descriptors calculation, all
        atoms must have a value of other than a string *None*.

    SetDescriptorValue
            $AtomicDescriptors->SetDescriptorValue($Atom, $Value);

        Sets specified atomic descriptor *Value* for *Atom* and returns
        *$AtomicDescriptors*.

AUTHOR
    Manish Sud <[e-mail]>

SEE ALSO
    demo

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.