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1 NAME
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2 MolecularDescriptors - MolecularDescriptors class
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3
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4 SYNOPSIS
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5 use MolecularDescriptors::MolecularDescriptors;
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6
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7 use MolecularDescriptors::MolecularDescriptors qw(:all);
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8
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9 DESCRIPTION
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10 MolecularDescriptors base class used to derive all other molecular
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11 descriptors classes provides the following methods:
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12
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13 new, AddDescriptorNames, AddDescriptorValues, GetDescriptorNames,
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14 GetDescriptorNamesAndValues, GetDescriptorValueByName,
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15 GetDescriptorValues, IsDescriptorsGenerationSuccessful,
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16 SetDescriptorNames, SetDescriptorValues, SetMolecule, SetType
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17
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18 MolecularDescriptors class is derived from ObjectProperty base class
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19 which provides methods not explicitly defined in Fingerprints or
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20 ObjectProperty classes using Perl's AUTOLOAD functionality. These
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21 methods are generated on-the-fly for a specified object property:
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22
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23 Set<PropertyName>(<PropertyValue>);
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24 $PropertyValue = Get<PropertyName>();
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25 Delete<PropertyName>();
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26
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27 METHODS
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28 new
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29 $NewMolecularDescriptors = new MolecularDescriptors::
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30 MolecularDescriptors(%NamesAndValues);
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31
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32 Using specified *MolecularDescriptors* property names and values
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33 hash, new method creates a new object and returns a reference to
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34 newly created MolecularDescriptors object. By default, following
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35 properties are initialized:
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36
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37 Molecule = '';
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38 Type = '';
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39
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40 AddDescriptorNames
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41 $MolecularDescriptors->AddDescriptorNames(@Name);
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42
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43 Adds specified descriptor *Names* to the list of available
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44 descriptor names and returns *MolecularDescriptors*.
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45
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46 AddDescriptorValues
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47 $MolecularDescriptors->AddDescriptorValues(@Values);
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48
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49 Adds specified descriptor *Values* to the list of calculated
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50 descriptor values and returns *MolecularDescriptors*.
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51
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52 GetDescriptorNames
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53 @Names = $MolecularDescriptors->GetDescriptorNames();
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54
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55 Returns an array containing all available descriptor names.
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56
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57 GetDescriptorNamesAndValues
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58 %NamesAndValuesReturn = $MolecularDescriptors->
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59 GetDescriptorNamesAndValues();
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60
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61 Returns a hash containing all available descriptor names and
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62 calculated values.
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63
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64 GetDescriptorValueByName
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65 $Value = $MolecularDescriptors->
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66 GetDescriptorValueByName($Name);
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67
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68 Returns calculated value for a specified descriptor name. A string
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69 None is returned for unknown descriptor names or for those
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70 descriptors whose values haven't been calculated.
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71
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72 GetDescriptorValues
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73 @Values = $MolecularDescriptors->GetDescriptorValues();
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74
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75 Returns an array containing calculated descriptor values for all
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76 available descriptors. Unless CalculateDescriptorsValues method has
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77 been successfully invoked on a *MolecularDescriptors* object, value
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78 of each descriptor corresponds to string None.
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79
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80 IsDescriptorsGenerationSuccessful
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81 $Status = $MolecularDescriptors->
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82 IsDescriptorsGenerationSuccessful();
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83
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84 Returns 1 or 0 based on whether molecular descriptors generation was
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85 successful. For a successful molecular descriptors calculation, all
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86 available descriptors must have a values other than a string *None*
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87 which are set by CalculateDescriptorsValues method after successful
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88 completion of descriptors calculation.
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89
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90 SetDescriptorNames
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91 $MolecularDescriptors->SetDescriptorNames(@Names);
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92
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93 Sets names of available descriptors to specified names and returns
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94 *MolecularDescriptors*.
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95
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96 SetDescriptorValues
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97 $MolecularDescriptors->SetDescriptorValues(@Values);
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98
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99 Sets values of available descriptors to specified values and returns
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100 *MolecularDescriptors*.
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101
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102 SetMolecule
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103 $MolecularDescriptors->SetMolecule($Molecule);
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104
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105 Sets molecule to use during calculation of molecular descriptors and
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106 returns *MolecularDescriptors*.
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107
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108 SetType
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109 $MolecularDescriptors->SetType($Type);
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110
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111 Sets *Type* for *MolecularDescriptors* object and returns
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112 *MolecularDescriptors*.
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113
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114 AUTHOR
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115 Manish Sud <msud@san.rr.com>
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116
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117 SEE ALSO
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118 MolecularDescriptorsGenerator.pm
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119
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120 COPYRIGHT
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121 Copyright (C) 2015 Manish Sud. All rights reserved.
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122
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123 This file is part of MayaChemTools.
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124
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125 MayaChemTools is free software; you can redistribute it and/or modify it
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126 under the terms of the GNU Lesser General Public License as published by
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127 the Free Software Foundation; either version 3 of the License, or (at
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128 your option) any later version.
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129
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