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1
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1 NAME
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2 WeightAndMassDescriptors
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3
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4 SYNOPSIS
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5 use MolecularDescriptors::WeightAndMassDescriptors;
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6
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7 use MolecularDescriptors::WeightAndMassDescriptors qw(:all);
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8
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9 DESCRIPTION
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10 WeightAndMassDescriptors class provides the following methods:
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11
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12 new, GenerateDescriptors, GetDescriptorNames,
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13 StringifyWeightAndMassDescriptors
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14
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15 WeightAndMassDescriptors is derived from MolecularDescriptors class
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16 which in turn is derived from ObjectProperty base class that provides
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17 methods not explicitly defined in WeightAndMassDescriptors,
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18 MolecularDescriptors or ObjectProperty classes using Perl's AUTOLOAD
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19 functionality. These methods are generated on-the-fly for a specified
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20 object property:
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21
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22 Set<PropertyName>(<PropertyValue>);
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23 $PropertyValue = Get<PropertyName>();
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24 Delete<PropertyName>();
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25
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26 WeightAndMassDescriptors calculates molecular weight and exact mass
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27 descriptors using methods available in Molecule class.
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28
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29 METHODS
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30 new
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31 $NewWeightAndMassDescriptors = new MolecularDescriptors::
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32 WeightAndMassDescriptors(
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33 %NamesAndValues);
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34
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35 Using specified *WeightAndMassDescriptors* property names and values
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36 hash, new method creates a new object and returns a reference to
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37 newly created WeightAndMassDescriptors object. By default, the
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38 following properties are initialized:
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39
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40 Molecule = ''
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41 Type = 'WeightAndMass'
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42 WeightPrecision = 2;
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43 MassPrecision = 4;
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44
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45 @DescriptorNames = ('MolecularWeight', 'ExactMass')
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46 @DescriptorValues = ('None', 'None')
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47
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48 Examples:
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49
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50 $WeightAndMassDescriptors = new MolecularDescriptors::
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51 WeightAndMassDescriptors(
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52 'Molecule' => $Molecule);
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53
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54 $WeightAndMassDescriptors = new MolecularDescriptors::
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55 WeightAndMassDescriptors();
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56
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57 $WeightAndMassDescriptors->SetMolecule($Molecule);
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58 $WeightAndMassDescriptors->GenerateDescriptors();
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59 print "WeightAndMassDescriptors: $WeightAndMassDescriptors\n";
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60
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61 GenerateDescriptors
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62 $WeightAndMassDescriptors->GenerateDescriptors();
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63
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64 Calculates molecular weight and exact mass of a molecule and returns
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65 *WeightAndMassDescriptors*.
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66
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67 GetDescriptorNames
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68 @DescriptorNames = $WeightAndMassDescriptors->GetDescriptorNames();
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69 @DescriptorNames = MolecularDescriptors::WeightAndMassDescriptors::
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70 GetDescriptorNames();
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71
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72 Returns all available descriptor names as an array.
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73
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74 SetMassPrecision
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75 $WeightAndMassDescriptors->SetMassPrecision($Precision);
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76
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77 Sets precision for calculated exact mass value and returns
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78 *WeightAndMassDescriptors*.
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79
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80 SetWeightPrecision
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81 $WeightAndMassDescriptors->SetWeightPrecision($Precision);
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82
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83 Sets precision for calculated molecular weight value and returns
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84 *WeightAndMassDescriptors*.
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85
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86 StringifyWeightAndMassDescriptors
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87 $String = $WeightAndMassDescriptors->StringifyWeightAndMassDescriptors();
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88
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89 Returns a string containing information about
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90 *WeightAndMassDescriptors* object.
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91
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92 AUTHOR
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93 Manish Sud <msud@san.rr.com>
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94
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95 SEE ALSO
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96 MolecularDescriptors.pm, MolecularDescriptorsGenerator.pm
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97
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98 COPYRIGHT
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99 Copyright (C) 2015 Manish Sud. All rights reserved.
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100
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101 This file is part of MayaChemTools.
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102
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103 MayaChemTools is free software; you can redistribute it and/or modify it
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104 under the terms of the GNU Lesser General Public License as published by
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105 the Free Software Foundation; either version 3 of the License, or (at
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106 your option) any later version.
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107
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