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1
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1 NAME
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2 RotatableBondsDescriptors
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3
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4 SYNOPSIS
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5 use MolecularDescriptors::RotatableBondsDescriptors;
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6
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7 use MolecularDescriptors::RotatableBondsDescriptors qw(:all);
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8
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9 DESCRIPTION
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10 RotatableBondsDescriptors class provides the following methods:
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11
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12 new, GenerateDescriptors, GetDescriptorNames,
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13 StringifyRotatableBondsDescriptors
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14
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15 RotatableBondsDescriptors 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 RotatableBondsDescriptors,
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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 A rotatable bond [ Ref 92 ] is defined as any single bond which is not
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27 in a ring and involves only non-hydrogen atoms. By default, the
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28 following types of single bonds are not considered rotatable bonds:
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29
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30 o Terminal bonds
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31 o Bonds attached to triple bonds
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32 o Amide C-N bonds
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33 o Thioamide C-N bond bonds
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34 o Sulfonamide S-N bonds
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35
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36 METHODS
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37 new
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38 $RotatableBondsDescriptors = new MolecularDescriptors::
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39 RotatableBondsDescriptors(
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40 %NamesAndValues);
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41
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42 Using specified *RotatableBondsDescriptors* property names and
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43 values hash, new method creates a new object and returns a reference
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44 to newly created RotatableBondsDescriptors object. By default, the
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45 following properties are initialized:
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46
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47 Molecule = ''
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48 Type = 'RotatableBonds'
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49 IgnoreTerminalBonds = 1
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50 IgnoreBondsToTripleBonds = 1
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51 IgnoreAmideBonds = 1
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52 IgnoreThioamideBonds = 1
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53 IgnoreSulfonamideBonds = 1
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54 @DescriptorNames = ('RotatableBonds')
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55 @DescriptorValues = ('None')
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56
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57 Examples:
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58
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59 $RotatableBondsDescriptors = new MolecularDescriptors::
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60 RotatableBondsDescriptors();
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61
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62 $RotatableBondsDescriptors = new MolecularDescriptors::
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63 RotatableBondsDescriptors(
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64 'IgnoreAmideBonds' => 0,
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65 'IgnoreThioamideBonds' => 0,
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66 'IgnoreSulfonamideBonds' => 0);
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67
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68 $RotatableBondsDescriptors->SetMolecule($Molecule);
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69 $RotatableBondsDescriptors->GenerateDescriptors();
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70 print "RotatableBondsDescriptors: $RotatableBondsDescriptors\n";
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71
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72 GenerateDescriptors
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73 $RotatableBondsDescriptors->GenerateDescriptors();
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74
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75 Calculates number of rotatable bonds descriptors in a molecule and
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76 returns *RotatableBondsDescriptors*.
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77
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78 GetDescriptorNames
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79 @DescriptorNames = $RotatableBondsDescriptors->GetDescriptorNames();
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80 @DescriptorNames = MolecularDescriptors::RotatableBondsDescriptors::
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81 GetDescriptorNames();
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82
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83 Returns all available descriptor names as an array.
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84
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85 StringifyRotatableBondsDescriptors
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86 $String = $RotatableBondsDescriptors->StringifyRotatableBondsDescriptors();
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87
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88 Returns a string containing information about
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89 *RotatableBondsDescriptors* object.
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90
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91 AUTHOR
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92 Manish Sud <msud@san.rr.com>
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93
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94 SEE ALSO
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95 MolecularDescriptors.pm, MolecularDescriptorsGenerator.pm
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96
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97 COPYRIGHT
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98 Copyright (C) 2015 Manish Sud. All rights reserved.
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99
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100 This file is part of MayaChemTools.
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101
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102 MayaChemTools is free software; you can redistribute it and/or modify it
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103 under the terms of the GNU Lesser General Public License as published by
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104 the Free Software Foundation; either version 3 of the License, or (at
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105 your option) any later version.
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106
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