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1 NAME
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2 EStateValuesDescriptors
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3
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4 SYNOPSIS
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5 use AtomicDescriptors::EStateValuesDescriptors;
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6
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7 use AtomicDescriptors::EStateValuesDescriptors qw(:all);
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8
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9 DESCRIPTION
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10 EStateValuesDescriptors class provides the following methods:
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11
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12 new, GenerateDescriptors, StringifyEStateValuesDescriptors
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13
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14 EStateValuesDescriptors is derived from AtomicValues class which in turn
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15 is derived from ObjectProperty base class that provides methods not
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16 explicitly defined in EStateValuesDescriptors, AtomicValues or
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17 ObjectProperty classes using Perl's AUTOLOAD functionality. These
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18 methods are generated on-the-fly for a specified object property:
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19
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20 Set<PropertyName>(<PropertyValue>);
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21 $PropertyValue = Get<PropertyName>();
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22 Delete<PropertyName>();
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23
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24 For calculation of electrotopological state (E-state) values for
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25 non-hydrogen atoms:
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26
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27 Let:
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28
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29 N = Principal quantum number or period number corresponding to
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30 element symbol
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31
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32 Sigma = Number of sigma electrons involves in bonds to hydrogen and
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33 non-hydrogen atoms attached to atom
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34 = Number of sigma bonds to hydrogen and non-hydrogen atoms
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35 attached to atom
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36 PI = Number of PI electrons involved in bonds to non-hydrogen atoms
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37 attached to atom
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38 = Number of PI bonds to non-hydrogen atoms attached to atom
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39
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40 LP = Number of lone pair electrons on atom
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41
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42 Zv = Number of electrons in valence shell of atom
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43
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44 X = Number of non-hydrogen atom neighbors or heavy atoms attached
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45 to atom
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46 H = Number of implicit and explicit hydrogens for atom
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47
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48 Delta = Number of sigma electrons involved to bonds to non-hydrogen
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49 atoms
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50 DeltaV = ValenceDelta = Number of valence shell electrons not involved
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51 in bonding to hydrogen atoms
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52
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53 Ii = Intrinsic state value for atom i
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54
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55 DeltaIi = Sum of perturbations to intrinsic state value Ii of atom i
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56 by all other atoms besides atom i
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57
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58 DeltaIij = Perturbation to intrinsic state value Ii of atom i by atom j
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59
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60 Dij = Graph/bond distance between atom i and j
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61 Rij = Dij + 1
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62
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63 Si = E-state value for atom i
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64
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65 Then:
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66
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67 Delta = Sigma - H = X
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68
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69 DeltaV = Zv - H
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70 = Sigma + PI + LP - H
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71
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72 Ii = ( ( ( 2 / N ) ** 2 ) * DeltaV + 1 ) / Delta
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73
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74 DeltaIi = SUM ( (Ii - Ij) / (Rij ** 2) ) for j = 1 to num of atoms skipping atom i
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75
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76 Si = Ii + DeltaIi
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77
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78 The current release of MayaChemTools doesn't support calculation of
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79 E-state values [ Ref 75-78 ] for hydrogens.
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80
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81 METHODS
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82 new
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83 $NewEStateValuesDescriptors = new AtomicDescriptors::
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84 EStateValuesDescriptors(%NamesAndValues);
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85
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86 Using specified *EStateValuesDescriptors* property names and values
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87 hash, new method creates a new object and returns a reference to
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88 newly created EStateValuesDescriptors object. By default, the
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89 following properties are initialized:
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90
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91 Molecule = ''
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92 Type = 'EState'
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93 IgnoreHydrogens = 1
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94
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95 Examples:
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96
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97 $EStateValuesDescriptors = new AtomicDescriptors::EStateValuesDescriptors(
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98 'Molecule' => $Molecule,
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99 'IgnoreHydrogens' => 1);
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100
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101 GenerateDescriptors
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102 $EStateValuesDescriptors->GenerateDescriptors();
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103
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104 Calculates E-state atomic descriptors for all the atoms in a
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105 molecule and returns *EStateValuesDescriptors*.
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106
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107 StringifyEStateValuesDescriptors
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108 $String = $EStateValuesDescriptors->StringifyEStateValuesDescriptors();
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109
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110 Returns a string containing information about
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111 *EStateValuesDescriptors* object.
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112
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113 AUTHOR
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114 Manish Sud <msud@san.rr.com>
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115
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116 SEE ALSO
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117 AtomicDescriptors.pm
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118
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119 COPYRIGHT
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120 Copyright (C) 2015 Manish Sud. All rights reserved.
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121
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122 This file is part of MayaChemTools.
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123
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124 MayaChemTools is free software; you can redistribute it and/or modify it
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125 under the terms of the GNU Lesser General Public License as published by
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126 the Free Software Foundation; either version 3 of the License, or (at
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127 your option) any later version.
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128
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