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3 <title>MayaChemTools:Code:Fingerprints::MACCSKeys.pm</title>
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13 <pre>
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14 <a name="package-Fingerprints::MACCSKeys-"></a> 1 <span class="k">package </span><span class="i">Fingerprints::MACCSKeys</span><span class="sc">;</span>
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15 2 <span class="c">#</span>
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16 3 <span class="c"># $RCSfile: MACCSKeys.pm,v $</span>
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17 4 <span class="c"># $Date: 2015/02/28 20:48:54 $</span>
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18 5 <span class="c"># $Revision: 1.33 $</span>
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19 6 <span class="c">#</span>
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20 7 <span class="c"># Author: Manish Sud <msud@san.rr.com></span>
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21 8 <span class="c">#</span>
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22 9 <span class="c"># Copyright (C) 2015 Manish Sud. All rights reserved.</span>
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23 10 <span class="c">#</span>
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24 11 <span class="c"># This file is part of MayaChemTools.</span>
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25 12 <span class="c">#</span>
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26 13 <span class="c"># MayaChemTools is free software; you can redistribute it and/or modify it under</span>
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27 14 <span class="c"># the terms of the GNU Lesser General Public License as published by the Free</span>
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28 15 <span class="c"># Software Foundation; either version 3 of the License, or (at your option) any</span>
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29 16 <span class="c"># later version.</span>
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30 17 <span class="c">#</span>
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31 18 <span class="c"># MayaChemTools is distributed in the hope that it will be useful, but without</span>
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32 19 <span class="c"># any warranty; without even the implied warranty of merchantability of fitness</span>
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33 20 <span class="c"># for a particular purpose. See the GNU Lesser General Public License for more</span>
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34 21 <span class="c"># details.</span>
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35 22 <span class="c">#</span>
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36 23 <span class="c"># You should have received a copy of the GNU Lesser General Public License</span>
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37 24 <span class="c"># along with MayaChemTools; if not, see <http://www.gnu.org/licenses/> or</span>
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38 25 <span class="c"># write to the Free Software Foundation Inc., 59 Temple Place, Suite 330,</span>
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39 26 <span class="c"># Boston, MA, 02111-1307, USA.</span>
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40 27 <span class="c">#</span>
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41 28
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42 29 <span class="k">use</span> <span class="w">strict</span><span class="sc">;</span>
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43 30 <span class="k">use</span> <span class="w">Carp</span><span class="sc">;</span>
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44 31 <span class="k">use</span> <span class="w">Exporter</span><span class="sc">;</span>
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45 32 <span class="k">use</span> <span class="w">Fingerprints::Fingerprints</span><span class="sc">;</span>
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46 33 <span class="k">use</span> <span class="w">TextUtil</span> <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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47 34 <span class="k">use</span> <span class="w">Molecule</span><span class="sc">;</span>
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48 35 <span class="k">use</span> <span class="w">PeriodicTable</span><span class="sc">;</span>
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49 36
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50 37 <span class="k">use</span> <span class="w">vars</span> <span class="q">qw(@ISA @EXPORT @EXPORT_OK %EXPORT_TAGS)</span><span class="sc">;</span>
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51 38
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52 39 <span class="i">@ISA</span> = <span class="q">qw(Fingerprints::Fingerprints Exporter)</span><span class="sc">;</span>
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53 40 <span class="i">@EXPORT</span> = <span class="q">qw()</span><span class="sc">;</span>
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54 41 <span class="i">@EXPORT_OK</span> = <span class="q">qw()</span><span class="sc">;</span>
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55 42
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56 43 <span class="i">%EXPORT_TAGS</span> = <span class="s">(</span><span class="w">all</span> <span class="cm">=></span> <span class="s">[</span><span class="i">@EXPORT</span><span class="cm">,</span> <span class="i">@EXPORT_OK</span><span class="s">]</span><span class="s">)</span><span class="sc">;</span>
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57 44
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58 45 <span class="c"># Setup class variables...</span>
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59 46 <span class="k">my</span><span class="s">(</span><span class="i">$ClassName</span><span class="s">)</span><span class="sc">;</span>
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60 47 <span class="i">_InitializeClass</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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61 48
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62 49 <span class="c"># Overload Perl functions...</span>
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63 50 <span class="k">use</span> <span class="w">overload</span> <span class="q">'""'</span> <span class="cm">=></span> <span class="q">'StringifyMACCSKeys'</span><span class="sc">;</span>
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64 51
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65 52 <span class="c"># Class constructor...</span>
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66 <a name="new-"></a> 53 <span class="k">sub </span><span class="m">new</span> <span class="s">{</span>
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67 54 <span class="k">my</span><span class="s">(</span><span class="i">$Class</span><span class="cm">,</span> <span class="i">%NamesAndValues</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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68 55
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69 56 <span class="c"># Initialize object...</span>
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70 57 <span class="k">my</span> <span class="i">$This</span> = <span class="i">$Class</span><span class="i">->SUPER::new</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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71 58 <span class="k">bless</span> <span class="i">$This</span><span class="cm">,</span> <span class="k">ref</span><span class="s">(</span><span class="i">$Class</span><span class="s">)</span> || <span class="i">$Class</span><span class="sc">;</span>
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72 59 <span class="i">$This</span><span class="i">->_InitializeMACCSKeys</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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73 60
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74 61 <span class="i">$This</span><span class="i">->_InitializeMACCSKeysProperties</span><span class="s">(</span><span class="i">%NamesAndValues</span><span class="s">)</span><span class="sc">;</span>
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75 62
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76 63 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
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77 64 <span class="s">}</span>
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78 65
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79 66 <span class="c"># Initialize object data...</span>
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80 67 <span class="c">#</span>
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81 <a name="_InitializeMACCSKeys-"></a> 68 <span class="k">sub </span><span class="m">_InitializeMACCSKeys</span> <span class="s">{</span>
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82 69 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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83 70
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84 71 <span class="c"># Type of fingerprint to generate:</span>
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85 72 <span class="c">#</span>
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86 73 <span class="c"># MACCSKeyBits - A bit vector indicating presence/absence of keys</span>
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87 74 <span class="c"># MACCSKeyCount - A vector containing count of keys</span>
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88 75 <span class="c">#</span>
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89 76 <span class="i">$This</span>->{<span class="w">Type</span>} = <span class="q">''</span><span class="sc">;</span>
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90 77 <span class="i">$This</span>->{<span class="w">KeyBits</span>} = <span class="q">''</span><span class="sc">;</span>
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91 78
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92 79 <span class="c"># Size of key set: 166 or 322...</span>
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93 80 <span class="i">$This</span>->{<span class="w">Size</span>} = <span class="q">''</span><span class="sc">;</span>
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94 81 <span class="s">}</span>
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95 82
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96 83 <span class="c"># Initialize class ...</span>
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97 <a name="_InitializeClass-"></a> 84 <span class="k">sub </span><span class="m">_InitializeClass</span> <span class="s">{</span>
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98 85 <span class="c">#Class name...</span>
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99 86 <span class="i">$ClassName</span> = <span class="w">__PACKAGE__</span><span class="sc">;</span>
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100 87 <span class="s">}</span>
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101 88
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102 89 <span class="c"># Initialize object properties....</span>
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103 <a name="_InitializeMACCSKeysProperties-"></a> 90 <span class="k">sub </span><span class="m">_InitializeMACCSKeysProperties</span> <span class="s">{</span>
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104 91 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">%NamesAndValues</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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105 92
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106 93 <span class="k">my</span><span class="s">(</span><span class="i">$Name</span><span class="cm">,</span> <span class="i">$Value</span><span class="cm">,</span> <span class="i">$MethodName</span><span class="s">)</span><span class="sc">;</span>
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107 94 <span class="k">while</span> <span class="s">(</span><span class="s">(</span><span class="i">$Name</span><span class="cm">,</span> <span class="i">$Value</span><span class="s">)</span> = <span class="k">each</span> <span class="i">%NamesAndValues</span><span class="s">)</span> <span class="s">{</span>
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108 95 <span class="i">$MethodName</span> = <span class="q">"Set${Name}"</span><span class="sc">;</span>
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109 96 <span class="i">$This</span><span class="i">->$MethodName</span><span class="s">(</span><span class="i">$Value</span><span class="s">)</span><span class="sc">;</span>
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110 97 <span class="s">}</span>
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111 98
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112 99 <span class="c"># Make sure molecule object was specified...</span>
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113 100 <span class="k">if</span> <span class="s">(</span>!<span class="k">exists</span> <span class="i">$NamesAndValues</span>{<span class="w">Molecule</span>}<span class="s">)</span> <span class="s">{</span>
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114 101 <span class="w">croak</span> <span class="q">"Error: ${ClassName}->New: Object can't be instantiated without specifying molecule..."</span><span class="sc">;</span>
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115 102 <span class="s">}</span>
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116 103
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117 104 <span class="c"># Make sure type and size were specified...</span>
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118 105 <span class="k">if</span> <span class="s">(</span>!<span class="k">exists</span> <span class="i">$NamesAndValues</span>{<span class="w">Type</span>}<span class="s">)</span> <span class="s">{</span>
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119 106 <span class="w">croak</span> <span class="q">"Error: ${ClassName}->New: Object can't be instantiated without specifying type..."</span><span class="sc">;</span>
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120 107 <span class="s">}</span>
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121 108 <span class="k">if</span> <span class="s">(</span>!<span class="k">exists</span> <span class="i">$NamesAndValues</span>{<span class="w">Size</span>}<span class="s">)</span> <span class="s">{</span>
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122 109 <span class="w">croak</span> <span class="q">"Error: ${ClassName}->New: Object can't be instantiated without specifying size..."</span><span class="sc">;</span>
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123 110 <span class="s">}</span>
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124 111
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125 112 <span class="c"># Make sure approriate size is specified...</span>
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126 113 <span class="k">if</span> <span class="s">(</span><span class="i">$NamesAndValues</span>{<span class="w">Size</span>} !~ <span class="q">/^(166|322)$/</span><span class="s">)</span> <span class="s">{</span>
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127 114 <span class="w">croak</span> <span class="q">"Error: ${ClassName}->New: The current release of MayaChemTools doesn't support MDL MACCS $NamesAndValues{Size} keys..."</span><span class="sc">;</span>
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128 115 <span class="s">}</span>
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129 116
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130 117 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">Type</span>} =~ <span class="q">/^MACCSKeyBits$/i</span><span class="s">)</span> <span class="s">{</span>
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131 118 <span class="i">$This</span><span class="i">->_InitializeMACCSKeyBits</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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132 119 <span class="s">}</span>
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133 120 <span class="k">elsif</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">Type</span>} =~ <span class="q">/^MACCSKeyCount$/i</span><span class="s">)</span> <span class="s">{</span>
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134 121 <span class="i">$This</span><span class="i">->_InitializeMACCSKeyCounts</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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135 122 <span class="s">}</span>
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136 123 <span class="k">else</span> <span class="s">{</span>
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137 124 <span class="w">croak</span> <span class="q">"Error: ${ClassName}->_InitializeMACCSKeysProperties: Unknown MACCS keys type: $This->{Type}; Supported type keys: MACCSKeyBits or MACCSKeyCount......"</span><span class="sc">;</span>
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138 125 <span class="s">}</span>
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139 126
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140 127 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
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141 128 <span class="s">}</span>
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142 129
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143 130 <span class="c"># Initialize MACCS key bits...</span>
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144 131 <span class="c">#</span>
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145 <a name="_InitializeMACCSKeyBits-"></a> 132 <span class="k">sub </span><span class="m">_InitializeMACCSKeyBits</span> <span class="s">{</span>
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146 133 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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147 134
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148 135 <span class="i">$This</span>->{<span class="w">KeyBits</span>} = <span class="n">1</span><span class="sc">;</span>
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149 136
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150 137 <span class="c"># Vector type...</span>
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151 138 <span class="i">$This</span>->{<span class="w">VectorType</span>} = <span class="q">'FingerprintsBitVector'</span><span class="sc">;</span>
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152 139
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153 140 <span class="i">$This</span><span class="i">->_InitializeFingerprintsBitVector</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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154 141
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155 142 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
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156 143 <span class="s">}</span>
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157 144
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158 145 <span class="c"># Initialize MACCS key counts...</span>
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159 146 <span class="c">#</span>
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160 <a name="_InitializeMACCSKeyCounts-"></a> 147 <span class="k">sub </span><span class="m">_InitializeMACCSKeyCounts</span> <span class="s">{</span>
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161 148 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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162 149
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163 150 <span class="i">$This</span>->{<span class="w">KeyBits</span>} = <span class="n">0</span><span class="sc">;</span>
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164 151
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165 152 <span class="c"># Vector type and type of values...</span>
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166 153 <span class="i">$This</span>->{<span class="w">VectorType</span>} = <span class="q">'FingerprintsVector'</span><span class="sc">;</span>
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167 154 <span class="i">$This</span>->{<span class="w">FingerprintsVectorType</span>} = <span class="q">'OrderedNumericalValues'</span><span class="sc">;</span>
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168 155
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169 156 <span class="i">$This</span><span class="i">->_InitializeFingerprintsVector</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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170 157
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171 158 <span class="c"># Initialize values to zero...</span>
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172 159 <span class="k">my</span><span class="s">(</span><span class="i">@Values</span><span class="s">)</span><span class="sc">;</span>
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173 160 <span class="i">@Values</span> = <span class="s">(</span><span class="n">0</span><span class="s">)</span> x <span class="i">$This</span>->{<span class="w">Size</span>}<span class="sc">;</span>
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174 161 <span class="i">$This</span>->{<span class="w">FingerprintsVector</span>}<span class="i">->AddValues</span><span class="s">(</span>\<span class="i">@Values</span><span class="s">)</span><span class="sc">;</span>
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175 162
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176 163 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
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177 164 <span class="s">}</span>
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178 165
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179 166 <span class="c"># Set type...</span>
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180 167 <span class="c">#</span>
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181 <a name="SetType-"></a> 168 <span class="k">sub </span><span class="m">SetType</span> <span class="s">{</span>
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182 169 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$Type</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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183 170
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184 171 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">Type</span>}<span class="s">)</span> <span class="s">{</span>
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185 172 <span class="w">croak</span> <span class="q">"Error: ${ClassName}->SetType: Can't change type: It's already set..."</span><span class="sc">;</span>
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186 173 <span class="s">}</span>
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187 174
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188 175 <span class="k">if</span> <span class="s">(</span><span class="i">$Type</span> =~ <span class="q">/^MACCSKeyBits$/i</span><span class="s">)</span> <span class="s">{</span>
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189 176 <span class="i">$This</span>->{<span class="w">Type</span>} = <span class="q">'MACCSKeyBits'</span><span class="sc">;</span><span class="sc">;</span>
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190 177 <span class="i">$This</span>->{<span class="w">KeyBits</span>} = <span class="n">1</span><span class="sc">;</span>
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191 178 <span class="s">}</span>
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192 179 <span class="k">elsif</span> <span class="s">(</span><span class="i">$Type</span> =~ <span class="q">/^MACCSKeyCount$/i</span><span class="s">)</span> <span class="s">{</span>
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193 180 <span class="i">$This</span>->{<span class="w">Type</span>} = <span class="q">'MACCSKeyCount'</span><span class="sc">;</span><span class="sc">;</span>
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194 181 <span class="i">$This</span>->{<span class="w">KeyBits</span>} = <span class="n">0</span><span class="sc">;</span>
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195 182 <span class="s">}</span>
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196 183 <span class="k">else</span> <span class="s">{</span>
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197 184 <span class="w">croak</span> <span class="q">"Error: ${ClassName}->SetType: Unknown type MACCS keys: $Type; Supported type keys: MACCSKeyBits or MACCSKeyCount..."</span><span class="sc">;</span>
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198 185 <span class="s">}</span>
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199 186 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
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200 187 <span class="s">}</span>
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201 188
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202 189 <span class="c"># Set size...</span>
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203 190 <span class="c">#</span>
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204 <a name="SetSize-"></a> 191 <span class="k">sub </span><span class="m">SetSize</span> <span class="s">{</span>
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205 192 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$Value</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
206 193
|
|
|
207 194 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">Size</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
208 195 <span class="w">croak</span> <span class="q">"Error: ${ClassName}->SetSize: Can't change size: It's already set..."</span><span class="sc">;</span>
|
|
|
209 196 <span class="s">}</span>
|
|
|
210 197 <span class="k">if</span> <span class="s">(</span>!<span class="i">TextUtil::IsPositiveInteger</span><span class="s">(</span><span class="i">$Value</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
211 198 <span class="w">croak</span> <span class="q">"Error: ${ClassName}->SetSize: Size value, $Value, is not valid: It must be a positive integer..."</span><span class="sc">;</span>
|
|
|
212 199 <span class="s">}</span>
|
|
|
213 200 <span class="k">if</span> <span class="s">(</span><span class="i">$Value</span> !~ <span class="q">/^(166|322)/i</span><span class="s">)</span> <span class="s">{</span>
|
|
|
214 201 <span class="w">croak</span> <span class="q">"Error: ${ClassName}->Size: The current release of MayaChemTools doesn't support MDL MACCS $Value keys..."</span><span class="sc">;</span>
|
|
|
215 202 <span class="s">}</span>
|
|
|
216 203 <span class="i">$This</span>->{<span class="w">Size</span>} = <span class="i">$Value</span><span class="sc">;</span>
|
|
|
217 204
|
|
|
218 205 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
|
|
|
219 206 <span class="s">}</span>
|
|
|
220 207
|
|
|
221 208 <span class="c"># Generate description...</span>
|
|
|
222 209 <span class="c">#</span>
|
|
|
223 <a name="GetDescription-"></a> 210 <span class="k">sub </span><span class="m">GetDescription</span> <span class="s">{</span>
|
|
|
224 211 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
225 212
|
|
|
226 213 <span class="c"># Is description explicity set?</span>
|
|
|
227 214 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$This</span>->{<span class="w">Description</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
228 215 <span class="k">return</span> <span class="i">$This</span>->{<span class="w">Description</span>}<span class="sc">;</span>
|
|
|
229 216 <span class="s">}</span>
|
|
|
230 217
|
|
|
231 218 <span class="k">return</span> <span class="q">"$This->{Type}"</span><span class="sc">;</span>
|
|
|
232 219 <span class="s">}</span>
|
|
|
233 220
|
|
|
234 221 <span class="c"># Generate MDL MACCS keys..</span>
|
|
|
235 222 <span class="c">#</span>
|
|
|
236 <a name="GenerateMACCSKeys-"></a> 223 <span class="k">sub </span><span class="m">GenerateMACCSKeys</span> <span class="s">{</span>
|
|
|
237 224 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
238 225
|
|
|
239 226 <span class="c"># Cache appropriate molecule data...</span>
|
|
|
240 227 <span class="i">$This</span><span class="i">->_SetupMoleculeDataCache</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
241 228
|
|
|
242 229 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">Size</span>} == <span class="n">166</span><span class="s">)</span> <span class="s">{</span>
|
|
|
243 230 <span class="i">$This</span><span class="i">->_GenerateMACCS166Keys</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
244 231 <span class="s">}</span>
|
|
|
245 232 <span class="k">elsif</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">Size</span>} == <span class="n">322</span><span class="s">)</span> <span class="s">{</span>
|
|
|
246 233 <span class="i">$This</span><span class="i">->_GenerateMACCS322Keys</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
247 234 <span class="s">}</span>
|
|
|
248 235 <span class="k">else</span> <span class="s">{</span>
|
|
|
249 236 <span class="w">croak</span> <span class="q">"Error: ${ClassName}->GenerateMACCSKeys: The current release of MayaChemTools doesn't support MDL MACCS $This->{Size} keys..."</span><span class="sc">;</span>
|
|
|
250 237 <span class="s">}</span>
|
|
|
251 238
|
|
|
252 239 <span class="i">$This</span>->{<span class="w">FingerprintsGenerated</span>} = <span class="n">1</span><span class="sc">;</span>
|
|
|
253 240
|
|
|
254 241 <span class="c"># Clear cached molecule data...</span>
|
|
|
255 242 <span class="i">$This</span><span class="i">->_ClearMoleculeDataCache</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
256 243
|
|
|
257 244 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
|
|
|
258 245 <span class="s">}</span>
|
|
|
259 246
|
|
|
260 247 <span class="c"># Setup GenerateFingerprints method in order to be consistent with all other</span>
|
|
|
261 248 <span class="c"># fingerprints classes implemented in the current release of MayaChemTools...</span>
|
|
|
262 249 <span class="c">#</span>
|
|
|
263 <a name="GenerateFingerprints-"></a> 250 <span class="k">sub </span><span class="m">GenerateFingerprints</span> <span class="s">{</span>
|
|
|
264 251 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
265 252
|
|
|
266 253 <span class="k">return</span> <span class="i">$This</span><span class="i">->GenerateMACCSKeys</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
267 254 <span class="s">}</span>
|
|
|
268 255
|
|
|
269 256 <span class="c"># Generate MDL MACCS 166 keys...</span>
|
|
|
270 257 <span class="c">#</span>
|
|
|
271 258 <span class="c"># Information on the 166 keys [ Ref. 45-47 ]:</span>
|
|
|
272 259 <span class="c">#</span>
|
|
|
273 260 <span class="c"># Atom symbols:</span>
|
|
|
274 261 <span class="c">#</span>
|
|
|
275 262 <span class="c"># A : Any valid perodic table element symbol</span>
|
|
|
276 263 <span class="c"># Q : Hetro atoms; any non-C or non-H atom</span>
|
|
|
277 264 <span class="c"># X : Halogens; F, Cl, Br, I</span>
|
|
|
278 265 <span class="c"># Z : Others; other than H, C, N, O, Si, P, S, F, Cl, Br, I</span>
|
|
|
279 266 <span class="c">#</span>
|
|
|
280 267 <span class="c"># Bond types:</span>
|
|
|
281 268 <span class="c">#</span>
|
|
|
282 269 <span class="c"># - : Single</span>
|
|
|
283 270 <span class="c"># = : Double</span>
|
|
|
284 271 <span class="c"># T : Triple</span>
|
|
|
285 272 <span class="c"># # : Triple</span>
|
|
|
286 273 <span class="c"># ~ : Single or double query bond</span>
|
|
|
287 274 <span class="c"># % : An aromatic query bond</span>
|
|
|
288 275 <span class="c">#</span>
|
|
|
289 276 <span class="c"># None : Any bond type; no explict bond specified</span>
|
|
|
290 277 <span class="c">#</span>
|
|
|
291 278 <span class="c"># $ : Ring bond; $ before a bond type specifies ring bond</span>
|
|
|
292 279 <span class="c"># ! : Chain or non-ring bond; ! before a bond type specifies chain bond</span>
|
|
|
293 280 <span class="c">#</span>
|
|
|
294 281 <span class="c"># @ : A ring linkage and the number following it specifies the</span>
|
|
|
295 282 <span class="c"># atoms position in the line, thus @1 means linked back to the first atom in</span>
|
|
|
296 283 <span class="c"># the list.</span>
|
|
|
297 284 <span class="c">#</span>
|
|
|
298 285 <span class="c"># Aromatic: Kekule or Arom5</span>
|
|
|
299 286 <span class="c">#</span>
|
|
|
300 287 <span class="c"># Kekule: Bonds in 6-membered rings with alternalte single/double bonds or perimeter</span>
|
|
|
301 288 <span class="c"># bonds</span>
|
|
|
302 289 <span class="c">#</span>
|
|
|
303 290 <span class="c"># Arom5: Bonds in 5-membered rings with two double bonds and a hetro atom at</span>
|
|
|
304 291 <span class="c"># the apex of the ring.</span>
|
|
|
305 292 <span class="c">#</span>
|
|
|
306 293 <span class="c"># Index Key Description</span>
|
|
|
307 294 <span class="c"># 1 ISOTOPE</span>
|
|
|
308 295 <span class="c"># 2 103 < ATOMIC NO. < 256</span>
|
|
|
309 296 <span class="c"># 3 GROUP IVA,VA,VIA PERIODS 4-6 (Ge...)</span>
|
|
|
310 297 <span class="c"># 4 ACTINIDE</span>
|
|
|
311 298 <span class="c"># 5 GROUP IIIB,IVB (Sc...)</span>
|
|
|
312 299 <span class="c"># 6 LANTHANIDE</span>
|
|
|
313 300 <span class="c"># 7 GROUP VB,VIB,VIIB (V...)</span>
|
|
|
314 301 <span class="c"># 8 QAAA@1</span>
|
|
|
315 302 <span class="c"># 9 GROUP VIII (Fe...)</span>
|
|
|
316 303 <span class="c"># 10 GROUP IIA (ALKALINE EARTH)</span>
|
|
|
317 304 <span class="c"># 11 4M RING</span>
|
|
|
318 305 <span class="c"># 12 GROUP IB,IIB (Cu...)</span>
|
|
|
319 306 <span class="c"># 13 ON(C)C</span>
|
|
|
320 307 <span class="c"># 14 S-S</span>
|
|
|
321 308 <span class="c"># 15 OC(O)O</span>
|
|
|
322 309 <span class="c"># 16 QAA@1</span>
|
|
|
323 310 <span class="c"># 17 CTC</span>
|
|
|
324 311 <span class="c"># 18 GROUP IIIA (B...)</span>
|
|
|
325 312 <span class="c"># 19 7M RING</span>
|
|
|
326 313 <span class="c"># 20 SI</span>
|
|
|
327 314 <span class="c"># 21 C=C(Q)Q</span>
|
|
|
328 315 <span class="c"># 22 3M RING</span>
|
|
|
329 316 <span class="c"># 23 NC(O)O</span>
|
|
|
330 317 <span class="c"># 24 N-O</span>
|
|
|
331 318 <span class="c"># 25 NC(N)N</span>
|
|
|
332 319 <span class="c"># 26 C$=C($A)$A</span>
|
|
|
333 320 <span class="c"># 27 I</span>
|
|
|
334 321 <span class="c"># 28 QCH2Q</span>
|
|
|
335 322 <span class="c"># 29 P</span>
|
|
|
336 323 <span class="c"># 30 CQ(C)(C)A</span>
|
|
|
337 324 <span class="c"># 31 QX</span>
|
|
|
338 325 <span class="c"># 32 CSN</span>
|
|
|
339 326 <span class="c"># 33 NS</span>
|
|
|
340 327 <span class="c"># 34 CH2=A</span>
|
|
|
341 328 <span class="c"># 35 GROUP IA (ALKALI METAL)</span>
|
|
|
342 329 <span class="c"># 36 S HETEROCYCLE</span>
|
|
|
343 330 <span class="c"># 37 NC(O)N</span>
|
|
|
344 331 <span class="c"># 38 NC(C)N</span>
|
|
|
345 332 <span class="c"># 39 OS(O)O</span>
|
|
|
346 333 <span class="c"># 40 S-O</span>
|
|
|
347 334 <span class="c"># 41 CTN</span>
|
|
|
348 335 <span class="c"># 42 F</span>
|
|
|
349 336 <span class="c"># 43 QHAQH</span>
|
|
|
350 337 <span class="c"># 44 OTHER</span>
|
|
|
351 338 <span class="c"># 45 C=CN</span>
|
|
|
352 339 <span class="c"># 46 BR</span>
|
|
|
353 340 <span class="c"># 47 SAN</span>
|
|
|
354 341 <span class="c"># 48 OQ(O)O</span>
|
|
|
355 342 <span class="c"># 49 CHARGE</span>
|
|
|
356 343 <span class="c"># 50 C=C(C)C</span>
|
|
|
357 344 <span class="c"># 51 CSO</span>
|
|
|
358 345 <span class="c"># 52 NN</span>
|
|
|
359 346 <span class="c"># 53 QHAAAQH</span>
|
|
|
360 347 <span class="c"># 54 QHAAQH</span>
|
|
|
361 348 <span class="c"># 55 OSO</span>
|
|
|
362 349 <span class="c"># 56 ON(O)C</span>
|
|
|
363 350 <span class="c"># 57 O HETEROCYCLE</span>
|
|
|
364 351 <span class="c"># 58 QSQ</span>
|
|
|
365 352 <span class="c"># 59 Snot%A%A</span>
|
|
|
366 353 <span class="c"># 60 S=O</span>
|
|
|
367 354 <span class="c"># 61 AS(A)A</span>
|
|
|
368 355 <span class="c"># 62 A$A!A$A</span>
|
|
|
369 356 <span class="c"># 63 N=O</span>
|
|
|
370 357 <span class="c"># 64 A$A!S</span>
|
|
|
371 358 <span class="c"># 65 C%N</span>
|
|
|
372 359 <span class="c"># 66 CC(C)(C)A</span>
|
|
|
373 360 <span class="c"># 67 QS</span>
|
|
|
374 361 <span class="c"># 68 QHQH (&...)</span>
|
|
|
375 362 <span class="c"># 69 QQH</span>
|
|
|
376 363 <span class="c"># 70 QNQ</span>
|
|
|
377 364 <span class="c"># 71 NO</span>
|
|
|
378 365 <span class="c"># 72 OAAO</span>
|
|
|
379 366 <span class="c"># 73 S=A</span>
|
|
|
380 367 <span class="c"># 74 CH3ACH3</span>
|
|
|
381 368 <span class="c"># 75 A!N$A</span>
|
|
|
382 369 <span class="c"># 76 C=C(A)A</span>
|
|
|
383 370 <span class="c"># 77 NAN</span>
|
|
|
384 371 <span class="c"># 78 C=N</span>
|
|
|
385 372 <span class="c"># 79 NAAN</span>
|
|
|
386 373 <span class="c"># 80 NAAAN</span>
|
|
|
387 374 <span class="c"># 81 SA(A)A</span>
|
|
|
388 375 <span class="c"># 82 ACH2QH</span>
|
|
|
389 376 <span class="c"># 83 QAAAA@1</span>
|
|
|
390 377 <span class="c"># 84 NH2</span>
|
|
|
391 378 <span class="c"># 85 CN(C)C</span>
|
|
|
392 379 <span class="c"># 86 CH2QCH2</span>
|
|
|
393 380 <span class="c"># 87 X!A$A</span>
|
|
|
394 381 <span class="c"># 88 S</span>
|
|
|
395 382 <span class="c"># 89 OAAAO</span>
|
|
|
396 383 <span class="c"># 90 QHAACH2A</span>
|
|
|
397 384 <span class="c"># 91 QHAAACH2A</span>
|
|
|
398 385 <span class="c"># 92 OC(N)C</span>
|
|
|
399 386 <span class="c"># 93 QCH3</span>
|
|
|
400 387 <span class="c"># 94 QN</span>
|
|
|
401 388 <span class="c"># 95 NAAO</span>
|
|
|
402 389 <span class="c"># 96 5M RING</span>
|
|
|
403 390 <span class="c"># 97 NAAAO</span>
|
|
|
404 391 <span class="c"># 98 QAAAAA@1</span>
|
|
|
405 392 <span class="c"># 99 C=C</span>
|
|
|
406 393 <span class="c"># 100 ACH2N</span>
|
|
|
407 394 <span class="c"># 101 8M RING</span>
|
|
|
408 395 <span class="c"># 102 QO</span>
|
|
|
409 396 <span class="c"># 103 CL</span>
|
|
|
410 397 <span class="c"># 104 QHACH2A</span>
|
|
|
411 398 <span class="c"># 105 A$A($A)$A</span>
|
|
|
412 399 <span class="c"># 106 QA(Q)Q</span>
|
|
|
413 400 <span class="c"># 107 XA(A)A</span>
|
|
|
414 401 <span class="c"># 108 CH3AAACH2A</span>
|
|
|
415 402 <span class="c"># 109 ACH2O</span>
|
|
|
416 403 <span class="c"># 110 NCO</span>
|
|
|
417 404 <span class="c"># 111 NACH2A</span>
|
|
|
418 405 <span class="c"># 112 AA(A)(A)A</span>
|
|
|
419 406 <span class="c"># 113 Onot%A%A</span>
|
|
|
420 407 <span class="c"># 114 CH3CH2A</span>
|
|
|
421 408 <span class="c"># 115 CH3ACH2A</span>
|
|
|
422 409 <span class="c"># 116 CH3AACH2A</span>
|
|
|
423 410 <span class="c"># 117 NAO</span>
|
|
|
424 411 <span class="c"># 118 ACH2CH2A > 1</span>
|
|
|
425 412 <span class="c"># 119 N=A</span>
|
|
|
426 413 <span class="c"># 120 HETEROCYCLIC ATOM > 1 (&...)</span>
|
|
|
427 414 <span class="c"># 121 N HETEROCYCLE</span>
|
|
|
428 415 <span class="c"># 122 AN(A)A</span>
|
|
|
429 416 <span class="c"># 123 OCO</span>
|
|
|
430 417 <span class="c"># 124 QQ</span>
|
|
|
431 418 <span class="c"># 125 AROMATIC RING > 1</span>
|
|
|
432 419 <span class="c"># 126 A!O!A</span>
|
|
|
433 420 <span class="c"># 127 A$A!O > 1 (&...)</span>
|
|
|
434 421 <span class="c"># 128 ACH2AAACH2A</span>
|
|
|
435 422 <span class="c"># 129 ACH2AACH2A</span>
|
|
|
436 423 <span class="c"># 130 QQ > 1 (&...)</span>
|
|
|
437 424 <span class="c"># 131 QH > 1</span>
|
|
|
438 425 <span class="c"># 132 OACH2A</span>
|
|
|
439 426 <span class="c"># 133 A$A!N</span>
|
|
|
440 427 <span class="c"># 134 X (HALOGEN)</span>
|
|
|
441 428 <span class="c"># 135 Nnot%A%A</span>
|
|
|
442 429 <span class="c"># 136 O=A > 1</span>
|
|
|
443 430 <span class="c"># 137 HETEROCYCLE</span>
|
|
|
444 431 <span class="c"># 138 QCH2A > 1 (&...)</span>
|
|
|
445 432 <span class="c"># 139 OH</span>
|
|
|
446 433 <span class="c"># 140 O > 3 (&...)</span>
|
|
|
447 434 <span class="c"># 141 CH3 > 2 (&...)</span>
|
|
|
448 435 <span class="c"># 142 N > 1</span>
|
|
|
449 436 <span class="c"># 143 A$A!O</span>
|
|
|
450 437 <span class="c"># 144 Anot%A%Anot%A</span>
|
|
|
451 438 <span class="c"># 145 6M RING > 1</span>
|
|
|
452 439 <span class="c"># 146 O > 2</span>
|
|
|
453 440 <span class="c"># 147 ACH2CH2A</span>
|
|
|
454 441 <span class="c"># 148 AQ(A)A</span>
|
|
|
455 442 <span class="c"># 149 CH3 > 1</span>
|
|
|
456 443 <span class="c"># 150 A!A$A!A</span>
|
|
|
457 444 <span class="c"># 151 NH</span>
|
|
|
458 445 <span class="c"># 152 OC(C)C</span>
|
|
|
459 446 <span class="c"># 153 QCH2A</span>
|
|
|
460 447 <span class="c"># 154 C=O</span>
|
|
|
461 448 <span class="c"># 155 A!CH2!A</span>
|
|
|
462 449 <span class="c"># 156 NA(A)A</span>
|
|
|
463 450 <span class="c"># 157 C-O</span>
|
|
|
464 451 <span class="c"># 158 C-N</span>
|
|
|
465 452 <span class="c"># 159 O > 1</span>
|
|
|
466 453 <span class="c"># 160 CH3</span>
|
|
|
467 454 <span class="c"># 161 N</span>
|
|
|
468 455 <span class="c"># 162 AROMATIC</span>
|
|
|
469 456 <span class="c"># 163 6M RING</span>
|
|
|
470 457 <span class="c"># 164 O</span>
|
|
|
471 458 <span class="c"># 165 RING</span>
|
|
|
472 459 <span class="c"># 166 FRAGMENTS</span>
|
|
|
473 460 <span class="c">#</span>
|
|
|
474 <a name="_GenerateMACCS166Keys-"></a> 461 <span class="k">sub </span><span class="m">_GenerateMACCS166Keys</span> <span class="s">{</span>
|
|
|
475 462 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
476 463 <span class="k">my</span><span class="s">(</span><span class="i">$KeyNum</span><span class="cm">,</span> <span class="i">$KeyIndex</span><span class="cm">,</span> <span class="i">$MethodName</span><span class="cm">,</span> <span class="i">$KeyValue</span><span class="cm">,</span> <span class="i">$SkipPosCheck</span><span class="s">)</span><span class="sc">;</span>
|
|
|
477 464
|
|
|
478 465 <span class="i">$SkipPosCheck</span> = <span class="n">1</span><span class="sc">;</span>
|
|
|
479 466
|
|
|
480 467 <span class="c"># Generate and set key values...</span>
|
|
|
481 468 <span class="j">KEYNUM:</span> <span class="k">for</span> <span class="i">$KeyNum</span> <span class="s">(</span><span class="n">1</span> .. <span class="n">166</span><span class="s">)</span> <span class="s">{</span>
|
|
|
482 469 <span class="i">$MethodName</span> = <span class="q">"_Generate166KeySetKey${KeyNum}"</span><span class="sc">;</span>
|
|
|
483 470 <span class="i">$KeyValue</span> = <span class="i">$This</span><span class="i">->$MethodName</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
484 471
|
|
|
485 472 <span class="k">if</span> <span class="s">(</span>!<span class="i">$KeyValue</span><span class="s">)</span> <span class="s">{</span>
|
|
|
486 473 <span class="k">next</span> <span class="j">KEYNUM</span><span class="sc">;</span>
|
|
|
487 474 <span class="s">}</span>
|
|
|
488 475 <span class="i">$KeyIndex</span> = <span class="i">$KeyNum</span> - <span class="n">1</span><span class="sc">;</span>
|
|
|
489 476 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">KeyBits</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
490 477 <span class="i">$This</span>->{<span class="w">FingerprintsBitVector</span>}<span class="i">->SetBit</span><span class="s">(</span><span class="i">$KeyIndex</span><span class="cm">,</span> <span class="i">$SkipPosCheck</span><span class="s">)</span><span class="sc">;</span>
|
|
|
491 478 <span class="s">}</span>
|
|
|
492 479 <span class="k">else</span> <span class="s">{</span>
|
|
|
493 480 <span class="i">$This</span>->{<span class="w">FingerprintsVector</span>}<span class="i">->SetValue</span><span class="s">(</span><span class="i">$KeyIndex</span><span class="cm">,</span> <span class="i">$KeyValue</span><span class="cm">,</span> <span class="i">$SkipPosCheck</span><span class="s">)</span><span class="sc">;</span>
|
|
|
494 481 <span class="s">}</span>
|
|
|
495 482 <span class="s">}</span>
|
|
|
496 483
|
|
|
497 484 <span class="c"># Add key labels for MACCSKeyCount...</span>
|
|
|
498 485 <span class="k">if</span> <span class="s">(</span>!<span class="i">$This</span>->{<span class="w">KeyBits</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
499 486 <span class="i">$This</span><span class="i">->_SetMACCSKeyCountValueIDs</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
500 487 <span class="s">}</span>
|
|
|
501 488
|
|
|
502 489 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
|
|
|
503 490 <span class="s">}</span>
|
|
|
504 491
|
|
|
505 492 <span class="c"># Generate MDL MACCS 322 keys...</span>
|
|
|
506 493 <span class="c">#</span>
|
|
|
507 494 <span class="c"># MDL MACCS 322 key set is defined in tables 1, 2 and 3 by: Joseph L. Durant; Burton A. Leland;</span>
|
|
|
508 495 <span class="c"># Douglas R. Henry; James G. Nourse. Reoptimization of MDL Keys for Use in Drug Discovery [ Ref. 46 ].</span>
|
|
|
509 496 <span class="c">#</span>
|
|
|
510 497 <span class="c"># Atom symbols:</span>
|
|
|
511 498 <span class="c">#</span>
|
|
|
512 499 <span class="c"># A : Any valid perodic table element symbol</span>
|
|
|
513 500 <span class="c"># Q : Hetro atoms; any non-C or non-H atom</span>
|
|
|
514 501 <span class="c"># X : Others; other than H, C, N, O, Si, P, S, F, Cl, Br, I</span>
|
|
|
515 502 <span class="c"># Z is neither defined nor used</span>
|
|
|
516 503 <span class="c">#</span>
|
|
|
517 504 <span class="c"># Atom symbol, X, used for 322 keys [ Ref 46 ] doesn't refer to Halogens as it does for 166 keys. In</span>
|
|
|
518 505 <span class="c"># order to keep the definition of 322 keys consistent with the published definitions, the symbol X is</span>
|
|
|
519 506 <span class="c"># used to imply "others" atoms, but it's internally mapped to symbol X as defined for 166 keys</span>
|
|
|
520 507 <span class="c"># during the generation of key values.</span>
|
|
|
521 508 <span class="c">#</span>
|
|
|
522 509 <span class="c"># The keys include:</span>
|
|
|
523 510 <span class="c">#</span>
|
|
|
524 511 <span class="c"># o 26 atom properties of type P, as listed in Table 1</span>
|
|
|
525 512 <span class="c"># o 32 one-atom environments, as listed in Table 3</span>
|
|
|
526 513 <span class="c"># o 264 atom-bond-atom combinations listed in Table 4</span>
|
|
|
527 514 <span class="c">#</span>
|
|
|
528 515 <span class="c"># Total number of keys in three tables: 322</span>
|
|
|
529 516 <span class="c">#</span>
|
|
|
530 517 <span class="c"># Removal of two rare properties in Table 1 number 21 and 22 results in a 320 keyset.</span>
|
|
|
531 518 <span class="c">#</span>
|
|
|
532 519 <span class="c"># Atom properties-based keys (26):</span>
|
|
|
533 520 <span class="c">#</span>
|
|
|
534 521 <span class="c"># Index Description</span>
|
|
|
535 522 <span class="c"># 1 A(AAA) or AA(A)A - atom with at least three neighbors</span>
|
|
|
536 523 <span class="c"># 2 Q - heteroatom</span>
|
|
|
537 524 <span class="c"># 3 Anot%not-A - atom involved in one or more multiple bonds, not aromatic</span>
|
|
|
538 525 <span class="c"># 4 A(AAAA) or AA(A)(A)A - atom with at least four neighbors</span>
|
|
|
539 526 <span class="c"># 5 A(QQ) or QA(Q) - atom with at least two heteroatom neighbors</span>
|
|
|
540 527 <span class="c"># 6 A(QQQ) or QA(Q)Q - atom with at least three heteroatom neighbors</span>
|
|
|
541 528 <span class="c"># 7 QH - heteroatom with at least one hydrogen attached</span>
|
|
|
542 529 <span class="c"># 8 CH2(AA) or ACH2A - carbon with at least two single bonds and at least two hydrogens attached</span>
|
|
|
543 530 <span class="c"># 9 CH3(A) or ACH3 - carbon with at least one single bond and at least three hydrogens attached</span>
|
|
|
544 531 <span class="c"># 10 Halogen</span>
|
|
|
545 532 <span class="c"># 11 A(-A-A-A) or A-A(-A)-A - atom has at least three single bonds</span>
|
|
|
546 533 <span class="c"># 12 AAAAAA@1 > 2 - atom is in at least two different six-membered rings</span>
|
|
|
547 534 <span class="c"># 13 A($A$A$A) or A$A($A)$A - atom has more than two ring bonds</span>
|
|
|
548 535 <span class="c"># 14 A$A!A$A - atom is at a ring/chain boundary. When a comparison is done</span>
|
|
|
549 536 <span class="c"># with another atom the path passes through the chain bond.</span>
|
|
|
550 537 <span class="c"># 15 Anot%A%Anot%A - atom is at an aromatic/nonaromatic boundary. When a</span>
|
|
|
551 538 <span class="c"># comparison is done with another atom the path</span>
|
|
|
552 539 <span class="c"># passes through the aromatic bond.</span>
|
|
|
553 540 <span class="c"># 16 A!A!A - atom with more than one chain bond</span>
|
|
|
554 541 <span class="c"># 17 A!A$A!A - atom is at a ring/chain boundary. When a comparison is done</span>
|
|
|
555 542 <span class="c"># with another atom the path passes through the ring bond.</span>
|
|
|
556 543 <span class="c"># 18 A%Anot%A%A - atom is at an aromatic/nonaromatic boundary. When a</span>
|
|
|
557 544 <span class="c"># comparison is done with another atom the</span>
|
|
|
558 545 <span class="c"># path passes through the nonaromatic bond.</span>
|
|
|
559 546 <span class="c"># 19 HETEROCYCLE - atom is a heteroatom in a ring.</span>
|
|
|
560 547 <span class="c"># 20 rare properties: atom with five or more neighbors, atom in</span>
|
|
|
561 548 <span class="c"># four or more rings, or atom types other than</span>
|
|
|
562 549 <span class="c"># H, C, N, O, S, F, Cl, Br, or I</span>
|
|
|
563 550 <span class="c"># 21 rare properties: atom has a charge, is an isotope, has two or</span>
|
|
|
564 551 <span class="c"># more multiple bonds, or has a triple bond.</span>
|
|
|
565 552 <span class="c"># 22 N - nitrogen</span>
|
|
|
566 553 <span class="c"># 23 S - sulfur</span>
|
|
|
567 554 <span class="c"># 24 O - oxygen</span>
|
|
|
568 555 <span class="c"># 25 A(AA)A(A)A(AA) - atom has two neighbors, each with three or more neighbors</span>
|
|
|
569 556 <span class="c"># (including the central atom).</span>
|
|
|
570 557 <span class="c"># 26 CHACH2 - atom has two hydrocarbon (CH2) neighbors</span>
|
|
|
571 558 <span class="c">#</span>
|
|
|
572 559 <span class="c">#</span>
|
|
|
573 560 <span class="c"># Atomic environments properties-based keys (32):</span>
|
|
|
574 561 <span class="c">#</span>
|
|
|
575 562 <span class="c"># Index Key Description</span>
|
|
|
576 563 <span class="c"># 27 C(CC)</span>
|
|
|
577 564 <span class="c"># 28 C(CCC)</span>
|
|
|
578 565 <span class="c"># 29 C(CN)</span>
|
|
|
579 566 <span class="c"># 30 C(CCN)</span>
|
|
|
580 567 <span class="c"># 31 C(NN)</span>
|
|
|
581 568 <span class="c"># 32 C(NNC)</span>
|
|
|
582 569 <span class="c"># 33 C(NNN)</span>
|
|
|
583 570 <span class="c"># 34 C(CO)</span>
|
|
|
584 571 <span class="c"># 35 C(CCO)</span>
|
|
|
585 572 <span class="c"># 36 C(NO)</span>
|
|
|
586 573 <span class="c"># 37 C(NCO)</span>
|
|
|
587 574 <span class="c"># 38 C(NNO)</span>
|
|
|
588 575 <span class="c"># 39 C(OO)</span>
|
|
|
589 576 <span class="c"># 40 C(COO)</span>
|
|
|
590 577 <span class="c"># 41 C(NOO)</span>
|
|
|
591 578 <span class="c"># 42 C(OOO)</span>
|
|
|
592 579 <span class="c"># 43 Q(CC)</span>
|
|
|
593 580 <span class="c"># 44 Q(CCC)</span>
|
|
|
594 581 <span class="c"># 45 Q(CN)</span>
|
|
|
595 582 <span class="c"># 46 Q(CCN)</span>
|
|
|
596 583 <span class="c"># 47 Q(NN)</span>
|
|
|
597 584 <span class="c"># 48 Q(CNN)</span>
|
|
|
598 585 <span class="c"># 49 Q(NNN)</span>
|
|
|
599 586 <span class="c"># 50 Q(CO)</span>
|
|
|
600 587 <span class="c"># 51 Q(CCO)</span>
|
|
|
601 588 <span class="c"># 52 Q(NO)</span>
|
|
|
602 589 <span class="c"># 53 Q(CNO)</span>
|
|
|
603 590 <span class="c"># 54 Q(NNO)</span>
|
|
|
604 591 <span class="c"># 55 Q(OO)</span>
|
|
|
605 592 <span class="c"># 56 Q(COO)</span>
|
|
|
606 593 <span class="c"># 57 Q(NOO)</span>
|
|
|
607 594 <span class="c"># 58 Q(OOO)</span>
|
|
|
608 595 <span class="c">#</span>
|
|
|
609 596 <span class="c"># Note: The first symbol is the central atom, with atoms bonded to the</span>
|
|
|
610 597 <span class="c"># central atom listed in parentheses. Q is any non-C, non-H atom. If</span>
|
|
|
611 598 <span class="c"># only two atoms are in parentheses, there is no implication concerning</span>
|
|
|
612 599 <span class="c"># the other atoms bonded to the central atom.</span>
|
|
|
613 600 <span class="c">#</span>
|
|
|
614 601 <span class="c"># Atom-Bond-Atom properties-based keys: (264)</span>
|
|
|
615 602 <span class="c">#</span>
|
|
|
616 603 <span class="c"># Index Key Description</span>
|
|
|
617 604 <span class="c"># 59 C-C</span>
|
|
|
618 605 <span class="c"># 60 C-N</span>
|
|
|
619 606 <span class="c"># 61 C-O</span>
|
|
|
620 607 <span class="c"># 62 C-S</span>
|
|
|
621 608 <span class="c"># 63 C-Cl</span>
|
|
|
622 609 <span class="c"># 64 C-P</span>
|
|
|
623 610 <span class="c"># 65 C-F</span>
|
|
|
624 611 <span class="c"># 66 C-Br</span>
|
|
|
625 612 <span class="c"># 67 C-Si</span>
|
|
|
626 613 <span class="c"># 68 C-I</span>
|
|
|
627 614 <span class="c"># 69 C-X</span>
|
|
|
628 615 <span class="c"># 70 N-N</span>
|
|
|
629 616 <span class="c"># 71 N-O</span>
|
|
|
630 617 <span class="c"># 72 N-S</span>
|
|
|
631 618 <span class="c"># 73 N-Cl</span>
|
|
|
632 619 <span class="c"># 74 N-P</span>
|
|
|
633 620 <span class="c"># 75 N-F</span>
|
|
|
634 621 <span class="c"># 76 N-Br</span>
|
|
|
635 622 <span class="c"># 77 N-Si</span>
|
|
|
636 623 <span class="c"># 78 N-I</span>
|
|
|
637 624 <span class="c"># 79 N-X</span>
|
|
|
638 625 <span class="c"># 80 O-O</span>
|
|
|
639 626 <span class="c"># 81 O-S</span>
|
|
|
640 627 <span class="c"># 82 O-Cl</span>
|
|
|
641 628 <span class="c"># 83 O-P</span>
|
|
|
642 629 <span class="c"># 84 O-F</span>
|
|
|
643 630 <span class="c"># 85 O-Br</span>
|
|
|
644 631 <span class="c"># 86 O-Si</span>
|
|
|
645 632 <span class="c"># 87 O-I</span>
|
|
|
646 633 <span class="c"># 88 O-X</span>
|
|
|
647 634 <span class="c"># 89 S-S</span>
|
|
|
648 635 <span class="c"># 90 S-Cl</span>
|
|
|
649 636 <span class="c"># 91 S-P</span>
|
|
|
650 637 <span class="c"># 92 S-F</span>
|
|
|
651 638 <span class="c"># 93 S-Br</span>
|
|
|
652 639 <span class="c"># 94 S-Si</span>
|
|
|
653 640 <span class="c"># 95 S-I</span>
|
|
|
654 641 <span class="c"># 96 S-X</span>
|
|
|
655 642 <span class="c"># 97 Cl-Cl</span>
|
|
|
656 643 <span class="c"># 98 Cl-P</span>
|
|
|
657 644 <span class="c"># 99 Cl-F</span>
|
|
|
658 645 <span class="c"># 100 Cl-Br</span>
|
|
|
659 646 <span class="c"># 101 Cl-Si</span>
|
|
|
660 647 <span class="c"># 102 Cl-I</span>
|
|
|
661 648 <span class="c"># 103 Cl-X</span>
|
|
|
662 649 <span class="c"># 104 P-P</span>
|
|
|
663 650 <span class="c"># 105 P-F</span>
|
|
|
664 651 <span class="c"># 106 P-Br</span>
|
|
|
665 652 <span class="c"># 107 P-Si</span>
|
|
|
666 653 <span class="c"># 108 P-I</span>
|
|
|
667 654 <span class="c"># 109 P-X</span>
|
|
|
668 655 <span class="c"># 110 F-F</span>
|
|
|
669 656 <span class="c"># 111 F-Br</span>
|
|
|
670 657 <span class="c"># 112 F-Si</span>
|
|
|
671 658 <span class="c"># 113 F-I</span>
|
|
|
672 659 <span class="c"># 114 F-X</span>
|
|
|
673 660 <span class="c"># 115 Br-Br</span>
|
|
|
674 661 <span class="c"># 116 Br-Si</span>
|
|
|
675 662 <span class="c"># 117 Br-I</span>
|
|
|
676 663 <span class="c"># 118 Br-X</span>
|
|
|
677 664 <span class="c"># 119 Si-Si</span>
|
|
|
678 665 <span class="c"># 120 Si-I</span>
|
|
|
679 666 <span class="c"># 121 Si-X</span>
|
|
|
680 667 <span class="c"># 122 I-I</span>
|
|
|
681 668 <span class="c"># 123 I-X</span>
|
|
|
682 669 <span class="c"># 124 X-X</span>
|
|
|
683 670 <span class="c"># 125 C=C</span>
|
|
|
684 671 <span class="c"># 126 C=N</span>
|
|
|
685 672 <span class="c"># 127 C=O</span>
|
|
|
686 673 <span class="c"># 128 C=S</span>
|
|
|
687 674 <span class="c"># 129 C=Cl</span>
|
|
|
688 675 <span class="c"># 130 C=P</span>
|
|
|
689 676 <span class="c"># 131 C=F</span>
|
|
|
690 677 <span class="c"># 132 C=Br</span>
|
|
|
691 678 <span class="c"># 133 C=Si</span>
|
|
|
692 679 <span class="c"># 134 C=I</span>
|
|
|
693 680 <span class="c"># 135 C=X</span>
|
|
|
694 681 <span class="c"># 136 N=N</span>
|
|
|
695 682 <span class="c"># 137 N=O</span>
|
|
|
696 683 <span class="c"># 138 N=S</span>
|
|
|
697 684 <span class="c"># 139 N=Cl</span>
|
|
|
698 685 <span class="c"># 140 N=P</span>
|
|
|
699 686 <span class="c"># 141 N=F</span>
|
|
|
700 687 <span class="c"># 142 N=Br</span>
|
|
|
701 688 <span class="c"># 143 N=Si</span>
|
|
|
702 689 <span class="c"># 144 N=I</span>
|
|
|
703 690 <span class="c"># 145 N=X</span>
|
|
|
704 691 <span class="c"># 146 O=O</span>
|
|
|
705 692 <span class="c"># 147 O=S</span>
|
|
|
706 693 <span class="c"># 148 O=Cl</span>
|
|
|
707 694 <span class="c"># 149 O=P</span>
|
|
|
708 695 <span class="c"># 150 O=F</span>
|
|
|
709 696 <span class="c"># 151 O=Br</span>
|
|
|
710 697 <span class="c"># 152 O=Si</span>
|
|
|
711 698 <span class="c"># 153 O=I</span>
|
|
|
712 699 <span class="c"># 154 O=X</span>
|
|
|
713 700 <span class="c"># 155 S=S</span>
|
|
|
714 701 <span class="c"># 156 S=Cl</span>
|
|
|
715 702 <span class="c"># 157 S=P</span>
|
|
|
716 703 <span class="c"># 158 S=F</span>
|
|
|
717 704 <span class="c"># 159 S=Br</span>
|
|
|
718 705 <span class="c"># 160 S=Si</span>
|
|
|
719 706 <span class="c"># 161 S=I</span>
|
|
|
720 707 <span class="c"># 162 S=X</span>
|
|
|
721 708 <span class="c"># 163 Cl=Cl</span>
|
|
|
722 709 <span class="c"># 164 Cl=P</span>
|
|
|
723 710 <span class="c"># 165 Cl=F</span>
|
|
|
724 711 <span class="c"># 166 Cl=Br</span>
|
|
|
725 712 <span class="c"># 167 Cl=Si</span>
|
|
|
726 713 <span class="c"># 168 Cl=I</span>
|
|
|
727 714 <span class="c"># 169 Cl=X</span>
|
|
|
728 715 <span class="c"># 170 P=P</span>
|
|
|
729 716 <span class="c"># 171 P=F</span>
|
|
|
730 717 <span class="c"># 172 P=Br</span>
|
|
|
731 718 <span class="c"># 173 P=Si</span>
|
|
|
732 719 <span class="c"># 174 P=I</span>
|
|
|
733 720 <span class="c"># 175 P=X</span>
|
|
|
734 721 <span class="c"># 176 F=F</span>
|
|
|
735 722 <span class="c"># 177 F=Br</span>
|
|
|
736 723 <span class="c"># 178 F=Si</span>
|
|
|
737 724 <span class="c"># 179 F=I</span>
|
|
|
738 725 <span class="c"># 180 F=X</span>
|
|
|
739 726 <span class="c"># 181 Br=Br</span>
|
|
|
740 727 <span class="c"># 182 Br=Si</span>
|
|
|
741 728 <span class="c"># 183 Br=I</span>
|
|
|
742 729 <span class="c"># 184 Br=X</span>
|
|
|
743 730 <span class="c"># 185 Si=Si</span>
|
|
|
744 731 <span class="c"># 186 Si=I</span>
|
|
|
745 732 <span class="c"># 187 Si=X</span>
|
|
|
746 733 <span class="c"># 188 I=I</span>
|
|
|
747 734 <span class="c"># 189 I=X</span>
|
|
|
748 735 <span class="c"># 190 X=X</span>
|
|
|
749 736 <span class="c"># 191 C#C</span>
|
|
|
750 737 <span class="c"># 192 C#N</span>
|
|
|
751 738 <span class="c"># 193 C#O</span>
|
|
|
752 739 <span class="c"># 194 C#S</span>
|
|
|
753 740 <span class="c"># 195 C#Cl</span>
|
|
|
754 741 <span class="c"># 196 C#P</span>
|
|
|
755 742 <span class="c"># 197 C#F</span>
|
|
|
756 743 <span class="c"># 198 C#Br</span>
|
|
|
757 744 <span class="c"># 199 C#Si</span>
|
|
|
758 745 <span class="c"># 200 C#I</span>
|
|
|
759 746 <span class="c"># 201 C#X</span>
|
|
|
760 747 <span class="c"># 202 N#N</span>
|
|
|
761 748 <span class="c"># 203 N#O</span>
|
|
|
762 749 <span class="c"># 204 N#S</span>
|
|
|
763 750 <span class="c"># 205 N#Cl</span>
|
|
|
764 751 <span class="c"># 206 N#P</span>
|
|
|
765 752 <span class="c"># 207 N#F</span>
|
|
|
766 753 <span class="c"># 208 N#Br</span>
|
|
|
767 754 <span class="c"># 209 N#Si</span>
|
|
|
768 755 <span class="c"># 210 N#I</span>
|
|
|
769 756 <span class="c"># 211 N#X</span>
|
|
|
770 757 <span class="c"># 212 O#O</span>
|
|
|
771 758 <span class="c"># 213 O#S</span>
|
|
|
772 759 <span class="c"># 214 O#Cl</span>
|
|
|
773 760 <span class="c"># 215 O#P</span>
|
|
|
774 761 <span class="c"># 216 O#F</span>
|
|
|
775 762 <span class="c"># 217 O#Br</span>
|
|
|
776 763 <span class="c"># 218 O#Si</span>
|
|
|
777 764 <span class="c"># 219 O#I</span>
|
|
|
778 765 <span class="c"># 220 O#X</span>
|
|
|
779 766 <span class="c"># 221 S#S</span>
|
|
|
780 767 <span class="c"># 222 S#Cl</span>
|
|
|
781 768 <span class="c"># 223 S#P</span>
|
|
|
782 769 <span class="c"># 224 S#F</span>
|
|
|
783 770 <span class="c"># 225 S#Br</span>
|
|
|
784 771 <span class="c"># 226 S#Si</span>
|
|
|
785 772 <span class="c"># 227 S#I</span>
|
|
|
786 773 <span class="c"># 228 S#X</span>
|
|
|
787 774 <span class="c"># 229 Cl#Cl</span>
|
|
|
788 775 <span class="c"># 230 Cl#P</span>
|
|
|
789 776 <span class="c"># 231 Cl#F</span>
|
|
|
790 777 <span class="c"># 232 Cl#Br</span>
|
|
|
791 778 <span class="c"># 233 Cl#Si</span>
|
|
|
792 779 <span class="c"># 234 Cl#I</span>
|
|
|
793 780 <span class="c"># 235 Cl#X</span>
|
|
|
794 781 <span class="c"># 236 P#P</span>
|
|
|
795 782 <span class="c"># 237 P#F</span>
|
|
|
796 783 <span class="c"># 238 P#Br</span>
|
|
|
797 784 <span class="c"># 239 P#Si</span>
|
|
|
798 785 <span class="c"># 240 P#I</span>
|
|
|
799 786 <span class="c"># 241 P#X</span>
|
|
|
800 787 <span class="c"># 242 F#F</span>
|
|
|
801 788 <span class="c"># 243 F#Br</span>
|
|
|
802 789 <span class="c"># 244 F#Si</span>
|
|
|
803 790 <span class="c"># 245 F#I</span>
|
|
|
804 791 <span class="c"># 246 F#X</span>
|
|
|
805 792 <span class="c"># 247 Br#Br</span>
|
|
|
806 793 <span class="c"># 248 Br#Si</span>
|
|
|
807 794 <span class="c"># 249 Br#I</span>
|
|
|
808 795 <span class="c"># 250 Br#X</span>
|
|
|
809 796 <span class="c"># 251 Si#Si</span>
|
|
|
810 797 <span class="c"># 252 Si#I</span>
|
|
|
811 798 <span class="c"># 253 Si#X</span>
|
|
|
812 799 <span class="c"># 254 I#I</span>
|
|
|
813 800 <span class="c"># 255 I#X</span>
|
|
|
814 801 <span class="c"># 256 X#X</span>
|
|
|
815 802 <span class="c"># 257 C$C</span>
|
|
|
816 803 <span class="c"># 258 C$N</span>
|
|
|
817 804 <span class="c"># 259 C$O</span>
|
|
|
818 805 <span class="c"># 260 C$S</span>
|
|
|
819 806 <span class="c"># 261 C$Cl</span>
|
|
|
820 807 <span class="c"># 262 C$P</span>
|
|
|
821 808 <span class="c"># 263 C$F</span>
|
|
|
822 809 <span class="c"># 264 C$Br</span>
|
|
|
823 810 <span class="c"># 265 C$Si</span>
|
|
|
824 811 <span class="c"># 266 C$I</span>
|
|
|
825 812 <span class="c"># 267 C$X</span>
|
|
|
826 813 <span class="c"># 268 N$N</span>
|
|
|
827 814 <span class="c"># 269 N$O</span>
|
|
|
828 815 <span class="c"># 270 N$S</span>
|
|
|
829 816 <span class="c"># 271 N$Cl</span>
|
|
|
830 817 <span class="c"># 272 N$P</span>
|
|
|
831 818 <span class="c"># 273 N$F</span>
|
|
|
832 819 <span class="c"># 274 N$Br</span>
|
|
|
833 820 <span class="c"># 275 N$Si</span>
|
|
|
834 821 <span class="c"># 276 N$I</span>
|
|
|
835 822 <span class="c"># 277 N$X</span>
|
|
|
836 823 <span class="c"># 278 O$O</span>
|
|
|
837 824 <span class="c"># 279 O$S</span>
|
|
|
838 825 <span class="c"># 280 O$Cl</span>
|
|
|
839 826 <span class="c"># 281 O$P</span>
|
|
|
840 827 <span class="c"># 282 O$F</span>
|
|
|
841 828 <span class="c"># 283 O$Br</span>
|
|
|
842 829 <span class="c"># 284 O$Si</span>
|
|
|
843 830 <span class="c"># 285 O$I</span>
|
|
|
844 831 <span class="c"># 286 O$X</span>
|
|
|
845 832 <span class="c"># 287 S$S</span>
|
|
|
846 833 <span class="c"># 288 S$Cl</span>
|
|
|
847 834 <span class="c"># 289 S$P</span>
|
|
|
848 835 <span class="c"># 290 S$F</span>
|
|
|
849 836 <span class="c"># 291 S$Br</span>
|
|
|
850 837 <span class="c"># 292 S$Si</span>
|
|
|
851 838 <span class="c"># 293 S$I</span>
|
|
|
852 839 <span class="c"># 294 S$X</span>
|
|
|
853 840 <span class="c"># 295 Cl$Cl</span>
|
|
|
854 841 <span class="c"># 296 Cl$P</span>
|
|
|
855 842 <span class="c"># 297 Cl$F</span>
|
|
|
856 843 <span class="c"># 298 Cl$Br</span>
|
|
|
857 844 <span class="c"># 299 Cl$Si</span>
|
|
|
858 845 <span class="c"># 300 Cl$I</span>
|
|
|
859 846 <span class="c"># 301 Cl$X</span>
|
|
|
860 847 <span class="c"># 302 P$P</span>
|
|
|
861 848 <span class="c"># 303 P$F</span>
|
|
|
862 849 <span class="c"># 304 P$Br</span>
|
|
|
863 850 <span class="c"># 305 P$Si</span>
|
|
|
864 851 <span class="c"># 306 P$I</span>
|
|
|
865 852 <span class="c"># 307 P$X</span>
|
|
|
866 853 <span class="c"># 308 F$F</span>
|
|
|
867 854 <span class="c"># 309 F$Br</span>
|
|
|
868 855 <span class="c"># 310 F$Si</span>
|
|
|
869 856 <span class="c"># 311 F$I</span>
|
|
|
870 857 <span class="c"># 312 F$X</span>
|
|
|
871 858 <span class="c"># 313 Br$Br</span>
|
|
|
872 859 <span class="c"># 314 Br$Si</span>
|
|
|
873 860 <span class="c"># 315 Br$I</span>
|
|
|
874 861 <span class="c"># 316 Br$X</span>
|
|
|
875 862 <span class="c"># 317 Si$Si</span>
|
|
|
876 863 <span class="c"># 318 Si$I</span>
|
|
|
877 864 <span class="c"># 319 Si$X</span>
|
|
|
878 865 <span class="c"># 320 I$I</span>
|
|
|
879 866 <span class="c"># 321 I$X</span>
|
|
|
880 867 <span class="c"># 322 X$X</span>
|
|
|
881 868 <span class="c">#</span>
|
|
|
882 869 <span class="c"># Note: Instead of using '%' as rind bond as mentioned in the article [ Ref. 46 ], MayaChemTools</span>
|
|
|
883 870 <span class="c"># used '$' as a symbol for ring bond to follow conventions used for MACCS 166 keys; the symbol '%'</span>
|
|
|
884 871 <span class="c"># is used to indicate an aromatic query bond.</span>
|
|
|
885 872 <span class="c">#</span>
|
|
|
886 <a name="_GenerateMACCS322Keys-"></a> 873 <span class="k">sub </span><span class="m">_GenerateMACCS322Keys</span> <span class="s">{</span>
|
|
|
887 874 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
888 875 <span class="k">my</span><span class="s">(</span><span class="i">$KeyNum</span><span class="cm">,</span> <span class="i">$KeyIndex</span><span class="cm">,</span> <span class="i">$MethodName</span><span class="cm">,</span> <span class="i">$KeyValue</span><span class="cm">,</span> <span class="i">$SkipPosCheck</span><span class="s">)</span><span class="sc">;</span>
|
|
|
889 876
|
|
|
890 877 <span class="i">$SkipPosCheck</span> = <span class="n">1</span><span class="sc">;</span>
|
|
|
891 878
|
|
|
892 879 <span class="c"># Generate and set key values...</span>
|
|
|
893 880 <span class="j">KEYNUM:</span> <span class="k">for</span> <span class="i">$KeyNum</span> <span class="s">(</span><span class="n">1</span> .. <span class="n">322</span><span class="s">)</span> <span class="s">{</span>
|
|
|
894 881 <span class="i">$MethodName</span> = <span class="q">"_Generate322KeySetKey${KeyNum}"</span><span class="sc">;</span>
|
|
|
895 882 <span class="i">$KeyValue</span> = <span class="i">$This</span><span class="i">->$MethodName</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
896 883
|
|
|
897 884 <span class="k">if</span> <span class="s">(</span>!<span class="i">$KeyValue</span><span class="s">)</span> <span class="s">{</span>
|
|
|
898 885 <span class="k">next</span> <span class="j">KEYNUM</span><span class="sc">;</span>
|
|
|
899 886 <span class="s">}</span>
|
|
|
900 887 <span class="i">$KeyIndex</span> = <span class="i">$KeyNum</span> - <span class="n">1</span><span class="sc">;</span>
|
|
|
901 888 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">KeyBits</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
902 889 <span class="i">$This</span>->{<span class="w">FingerprintsBitVector</span>}<span class="i">->SetBit</span><span class="s">(</span><span class="i">$KeyIndex</span><span class="cm">,</span> <span class="i">$SkipPosCheck</span><span class="s">)</span><span class="sc">;</span>
|
|
|
903 890 <span class="s">}</span>
|
|
|
904 891 <span class="k">else</span> <span class="s">{</span>
|
|
|
905 892 <span class="i">$This</span>->{<span class="w">FingerprintsVector</span>}<span class="i">->SetValue</span><span class="s">(</span><span class="i">$KeyIndex</span><span class="cm">,</span> <span class="i">$KeyValue</span><span class="cm">,</span> <span class="i">$SkipPosCheck</span><span class="s">)</span><span class="sc">;</span>
|
|
|
906 893 <span class="s">}</span>
|
|
|
907 894 <span class="s">}</span>
|
|
|
908 895
|
|
|
909 896 <span class="c"># Add key labels for MACCSKeyCount...</span>
|
|
|
910 897 <span class="k">if</span> <span class="s">(</span>!<span class="i">$This</span>->{<span class="w">KeyBits</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
911 898 <span class="i">$This</span><span class="i">->_SetMACCSKeyCountValueIDs</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
912 899 <span class="s">}</span>
|
|
|
913 900 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
|
|
|
914 901 <span class="s">}</span>
|
|
|
915 902
|
|
|
916 903 <span class="c"># Set MACCS key count value IDs for fingerprint vector. The value IDs labels format</span>
|
|
|
917 904 <span class="c"># is: Key<KeyNum>.</span>
|
|
|
918 905 <span class="c">#</span>
|
|
|
919 906 <span class="c"># By default, no value IDs are set for fingerprint vector values.</span>
|
|
|
920 907 <span class="c">#</span>
|
|
|
921 <a name="_SetMACCSKeyCountValueIDs-"></a> 908 <span class="k">sub </span><span class="m">_SetMACCSKeyCountValueIDs</span> <span class="s">{</span>
|
|
|
922 909 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
923 910
|
|
|
924 911 <span class="k">if</span> <span class="s">(</span>!<span class="i">$This</span>->{<span class="w">FingerprintsVector</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
925 912 <span class="k">return</span><span class="sc">;</span>
|
|
|
926 913 <span class="s">}</span>
|
|
|
927 914 <span class="k">my</span><span class="s">(</span><span class="i">@ValueIDs</span><span class="s">)</span><span class="sc">;</span>
|
|
|
928 915
|
|
|
929 916 <span class="i">@ValueIDs</span> = <span class="k">map</span> <span class="s">{</span> <span class="q">"Key$_"</span><span class="sc">;</span> <span class="s">}</span> <span class="s">(</span><span class="n">1</span> .. <span class="i">$This</span>->{<span class="w">Size</span>}<span class="s">)</span><span class="sc">;</span>
|
|
|
930 917 <span class="i">$This</span>->{<span class="w">FingerprintsVector</span>}<span class="i">->AddValueIDs</span><span class="s">(</span>\<span class="i">@ValueIDs</span><span class="s">)</span><span class="sc">;</span>
|
|
|
931 918
|
|
|
932 919 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
|
|
|
933 920 <span class="s">}</span>
|
|
|
934 921
|
|
|
935 922 <span class="c">##################################</span>
|
|
|
936 923 <span class="c">#</span>
|
|
|
937 924 <span class="c"># Implementation of MDL MACCS 166 keys...</span>
|
|
|
938 925 <span class="c">#</span>
|
|
|
939 926 <span class="c">##################################</span>
|
|
|
940 927
|
|
|
941 928 <span class="c"># Generate key 1 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
942 929 <span class="c"># presence in a molecule.</span>
|
|
|
943 930 <span class="c">#</span>
|
|
|
944 931 <span class="c"># Key 1 description: ISOTOPE</span>
|
|
|
945 932 <span class="c">#</span>
|
|
|
946 <a name="_Generate166KeySetKey1-"></a> 933 <span class="k">sub </span><span class="m">_Generate166KeySetKey1</span> <span class="s">{</span>
|
|
|
947 934 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
948 935 <span class="k">my</span><span class="s">(</span><span class="i">$Atom</span><span class="cm">,</span> <span class="i">$KeyValue</span><span class="s">)</span><span class="sc">;</span>
|
|
|
949 936
|
|
|
950 937 <span class="i">$KeyValue</span> = <span class="n">0</span><span class="sc">;</span>
|
|
|
951 938 <span class="j">ATOM:</span> <span class="k">for</span> <span class="i">$Atom</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$This</span>->{<span class="w">Atoms</span>}}<span class="s">)</span> <span class="s">{</span>
|
|
|
952 939 <span class="k">if</span> <span class="s">(</span><span class="i">$Atom</span><span class="i">->IsIsotope</span><span class="s">(</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
953 940 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">KeyBits</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
954 941 <span class="i">$KeyValue</span> = <span class="n">1</span><span class="sc">;</span>
|
|
|
955 942 <span class="k">last</span> <span class="j">ATOM</span><span class="sc">;</span>
|
|
|
956 943 <span class="s">}</span>
|
|
|
957 944 <span class="i">$KeyValue</span>++<span class="sc">;</span>
|
|
|
958 945 <span class="s">}</span>
|
|
|
959 946 <span class="s">}</span>
|
|
|
960 947 <span class="k">return</span> <span class="i">$KeyValue</span><span class="sc">;</span>
|
|
|
961 948 <span class="s">}</span>
|
|
|
962 949
|
|
|
963 950 <span class="c"># Generate key 2 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
964 951 <span class="c"># presence in a molecule.</span>
|
|
|
965 952 <span class="c">#</span>
|
|
|
966 953 <span class="c"># Key 2 description: 103 < ATOMIC NO. < 256</span>
|
|
|
967 954 <span class="c">#</span>
|
|
|
968 <a name="_Generate166KeySetKey2-"></a> 955 <span class="k">sub </span><span class="m">_Generate166KeySetKey2</span> <span class="s">{</span>
|
|
|
969 956 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
970 957 <span class="k">my</span><span class="s">(</span><span class="i">$Atom</span><span class="cm">,</span> <span class="i">$AtomicNumber</span><span class="cm">,</span> <span class="i">$KeyValue</span><span class="s">)</span><span class="sc">;</span>
|
|
|
971 958
|
|
|
972 959 <span class="i">$KeyValue</span> = <span class="n">0</span><span class="sc">;</span>
|
|
|
973 960 <span class="j">ATOM:</span> <span class="k">for</span> <span class="i">$Atom</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$This</span>->{<span class="w">Atoms</span>}}<span class="s">)</span> <span class="s">{</span>
|
|
|
974 961 <span class="i">$AtomicNumber</span> = <span class="i">$Atom</span><span class="i">->GetAtomicNumber</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
975 962 <span class="k">if</span> <span class="s">(</span><span class="i">$AtomicNumber</span> > <span class="n">103</span> && <span class="i">$AtomicNumber</span> < <span class="n">256</span><span class="s">)</span> <span class="s">{</span>
|
|
|
976 963 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">KeyBits</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
977 964 <span class="i">$KeyValue</span> = <span class="n">1</span><span class="sc">;</span>
|
|
|
978 965 <span class="k">last</span> <span class="j">ATOM</span><span class="sc">;</span>
|
|
|
979 966 <span class="s">}</span>
|
|
|
980 967 <span class="i">$KeyValue</span>++<span class="sc">;</span>
|
|
|
981 968 <span class="s">}</span>
|
|
|
982 969 <span class="s">}</span>
|
|
|
983 970 <span class="k">return</span> <span class="i">$KeyValue</span><span class="sc">;</span>
|
|
|
984 971 <span class="s">}</span>
|
|
|
985 972
|
|
|
986 973 <span class="c"># Generate key 3 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
987 974 <span class="c"># presence in a molecule.</span>
|
|
|
988 975 <span class="c">#</span>
|
|
|
989 976 <span class="c"># Key 3 description: GROUP IVA,VA,VIA (GroupNumber: 14, 15, 16) PERIODS 4-6 (Ge...)</span>
|
|
|
990 977 <span class="c">#</span>
|
|
|
991 <a name="_Generate166KeySetKey3-"></a> 978 <span class="k">sub </span><span class="m">_Generate166KeySetKey3</span> <span class="s">{</span>
|
|
|
992 979 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
993 980 <span class="k">my</span><span class="s">(</span><span class="i">$Atom</span><span class="cm">,</span> <span class="i">$KeyValue</span><span class="cm">,</span> <span class="i">$AtomicNumber</span><span class="cm">,</span> <span class="i">$GroupNumber</span><span class="cm">,</span> <span class="i">$PeriodNumber</span><span class="s">)</span><span class="sc">;</span>
|
|
|
994 981
|
|
|
995 982 <span class="i">$KeyValue</span> = <span class="n">0</span><span class="sc">;</span>
|
|
|
996 983 <span class="j">ATOM:</span> <span class="k">for</span> <span class="i">$Atom</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$This</span>->{<span class="w">Atoms</span>}}<span class="s">)</span> <span class="s">{</span>
|
|
|
997 984 <span class="i">$AtomicNumber</span> = <span class="i">$Atom</span><span class="i">->GetAtomicNumber</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
998 985 <span class="k">if</span> <span class="s">(</span><span class="i">$AtomicNumber</span><span class="s">)</span> <span class="s">{</span>
|
|
|
999 986 <span class="i">$GroupNumber</span> = <span class="i">PeriodicTable::GetElementGroupNumber</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1000 987 <span class="i">$PeriodNumber</span> = <span class="i">PeriodicTable::GetElementPeriodNumber</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1001 988 <span class="k">if</span> <span class="s">(</span><span class="i">$PeriodNumber</span> =~ <span class="q">/^(4|5|6)$/</span> && <span class="i">$GroupNumber</span> =~ <span class="q">/^(14|15|16)$/</span><span class="s">)</span> <span class="s">{</span>
|
|
|
1002 989 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">KeyBits</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
1003 990 <span class="i">$KeyValue</span> = <span class="n">1</span><span class="sc">;</span>
|
|
|
1004 991 <span class="k">last</span> <span class="j">ATOM</span><span class="sc">;</span>
|
|
|
1005 992 <span class="s">}</span>
|
|
|
1006 993 <span class="i">$KeyValue</span>++<span class="sc">;</span>
|
|
|
1007 994 <span class="s">}</span>
|
|
|
1008 995 <span class="s">}</span>
|
|
|
1009 996 <span class="s">}</span>
|
|
|
1010 997 <span class="k">return</span> <span class="i">$KeyValue</span><span class="sc">;</span>
|
|
|
1011 998 <span class="s">}</span>
|
|
|
1012 999
|
|
|
1013 1000 <span class="c"># Generate key 4 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1014 1001 <span class="c"># presence in a molecule.</span>
|
|
|
1015 1002 <span class="c">#</span>
|
|
|
1016 1003 <span class="c"># Key 4 description: ACTINIDE</span>
|
|
|
1017 1004 <span class="c">#</span>
|
|
|
1018 <a name="_Generate166KeySetKey4-"></a>1005 <span class="k">sub </span><span class="m">_Generate166KeySetKey4</span> <span class="s">{</span>
|
|
|
1019 1006 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1020 1007 <span class="k">my</span><span class="s">(</span><span class="i">$Atom</span><span class="cm">,</span> <span class="i">$AtomicNumber</span><span class="cm">,</span> <span class="i">$KeyValue</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1021 1008
|
|
|
1022 1009 <span class="i">$KeyValue</span> = <span class="n">0</span><span class="sc">;</span>
|
|
|
1023 1010 <span class="j">ATOM:</span> <span class="k">for</span> <span class="i">$Atom</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$This</span>->{<span class="w">Atoms</span>}}<span class="s">)</span> <span class="s">{</span>
|
|
|
1024 1011 <span class="i">$AtomicNumber</span> = <span class="i">$Atom</span><span class="i">->GetAtomicNumber</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1025 1012 <span class="k">if</span> <span class="s">(</span><span class="i">$AtomicNumber</span> >= <span class="n">89</span> && <span class="i">$AtomicNumber</span> <= <span class="n">103</span><span class="s">)</span> <span class="s">{</span>
|
|
|
1026 1013 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">KeyBits</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
1027 1014 <span class="i">$KeyValue</span> = <span class="n">1</span><span class="sc">;</span>
|
|
|
1028 1015 <span class="k">last</span> <span class="j">ATOM</span><span class="sc">;</span>
|
|
|
1029 1016 <span class="s">}</span>
|
|
|
1030 1017 <span class="i">$KeyValue</span>++<span class="sc">;</span>
|
|
|
1031 1018 <span class="s">}</span>
|
|
|
1032 1019 <span class="s">}</span>
|
|
|
1033 1020 <span class="k">return</span> <span class="i">$KeyValue</span><span class="sc">;</span>
|
|
|
1034 1021 <span class="s">}</span>
|
|
|
1035 1022
|
|
|
1036 1023 <span class="c"># Generate key 5 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1037 1024 <span class="c"># presence in a molecule.</span>
|
|
|
1038 1025 <span class="c">#</span>
|
|
|
1039 1026 <span class="c"># Key 5 description: GROUP IIIB,IVB (Sc...)</span>
|
|
|
1040 1027 <span class="c">#</span>
|
|
|
1041 <a name="_Generate166KeySetKey5-"></a>1028 <span class="k">sub </span><span class="m">_Generate166KeySetKey5</span> <span class="s">{</span>
|
|
|
1042 1029 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1043 1030 <span class="k">my</span><span class="s">(</span><span class="i">$Atom</span><span class="cm">,</span> <span class="i">$KeyValue</span><span class="cm">,</span> <span class="i">$AtomicNumber</span><span class="cm">,</span> <span class="i">$GroupNumber</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1044 1031
|
|
|
1045 1032 <span class="i">$KeyValue</span> = <span class="n">0</span><span class="sc">;</span>
|
|
|
1046 1033 <span class="j">ATOM:</span> <span class="k">for</span> <span class="i">$Atom</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$This</span>->{<span class="w">Atoms</span>}}<span class="s">)</span> <span class="s">{</span>
|
|
|
1047 1034 <span class="i">$AtomicNumber</span> = <span class="i">$Atom</span><span class="i">->GetAtomicNumber</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1048 1035 <span class="k">if</span> <span class="s">(</span><span class="i">$AtomicNumber</span><span class="s">)</span> <span class="s">{</span>
|
|
|
1049 1036 <span class="i">$GroupNumber</span> = <span class="i">PeriodicTable::GetElementGroupNumber</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1050 1037 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupNumber</span> =~ <span class="q">/^(3|4)$/</span><span class="s">)</span> <span class="s">{</span>
|
|
|
1051 1038 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">KeyBits</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
1052 1039 <span class="i">$KeyValue</span> = <span class="n">1</span><span class="sc">;</span>
|
|
|
1053 1040 <span class="k">last</span> <span class="j">ATOM</span><span class="sc">;</span>
|
|
|
1054 1041 <span class="s">}</span>
|
|
|
1055 1042 <span class="i">$KeyValue</span>++<span class="sc">;</span>
|
|
|
1056 1043 <span class="s">}</span>
|
|
|
1057 1044 <span class="s">}</span>
|
|
|
1058 1045 <span class="s">}</span>
|
|
|
1059 1046 <span class="k">return</span> <span class="i">$KeyValue</span><span class="sc">;</span>
|
|
|
1060 1047 <span class="s">}</span>
|
|
|
1061 1048
|
|
|
1062 1049 <span class="c"># Generate key 6 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1063 1050 <span class="c"># presence in a molecule.</span>
|
|
|
1064 1051 <span class="c">#</span>
|
|
|
1065 1052 <span class="c"># Key 6 description: LANTHANIDE</span>
|
|
|
1066 1053 <span class="c">#</span>
|
|
|
1067 <a name="_Generate166KeySetKey6-"></a>1054 <span class="k">sub </span><span class="m">_Generate166KeySetKey6</span> <span class="s">{</span>
|
|
|
1068 1055 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1069 1056 <span class="k">my</span><span class="s">(</span><span class="i">$Atom</span><span class="cm">,</span> <span class="i">$AtomicNumber</span><span class="cm">,</span> <span class="i">$KeyValue</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1070 1057
|
|
|
1071 1058 <span class="i">$KeyValue</span> = <span class="n">0</span><span class="sc">;</span>
|
|
|
1072 1059 <span class="j">ATOM:</span> <span class="k">for</span> <span class="i">$Atom</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$This</span>->{<span class="w">Atoms</span>}}<span class="s">)</span> <span class="s">{</span>
|
|
|
1073 1060 <span class="i">$AtomicNumber</span> = <span class="i">$Atom</span><span class="i">->GetAtomicNumber</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1074 1061 <span class="k">if</span> <span class="s">(</span><span class="i">$AtomicNumber</span> >= <span class="n">57</span> && <span class="i">$AtomicNumber</span> <= <span class="n">71</span><span class="s">)</span> <span class="s">{</span>
|
|
|
1075 1062 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">KeyBits</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
1076 1063 <span class="i">$KeyValue</span> = <span class="n">1</span><span class="sc">;</span>
|
|
|
1077 1064 <span class="k">last</span> <span class="j">ATOM</span><span class="sc">;</span>
|
|
|
1078 1065 <span class="s">}</span>
|
|
|
1079 1066 <span class="i">$KeyValue</span>++<span class="sc">;</span>
|
|
|
1080 1067 <span class="s">}</span>
|
|
|
1081 1068 <span class="s">}</span>
|
|
|
1082 1069 <span class="k">return</span> <span class="i">$KeyValue</span><span class="sc">;</span>
|
|
|
1083 1070 <span class="s">}</span>
|
|
|
1084 1071
|
|
|
1085 1072 <span class="c"># Generate key 7 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1086 1073 <span class="c"># presence in a molecule.</span>
|
|
|
1087 1074 <span class="c">#</span>
|
|
|
1088 1075 <span class="c"># Key 7 description: GROUP VB,VIB,VIIB (V...)</span>
|
|
|
1089 1076 <span class="c">#</span>
|
|
|
1090 <a name="_Generate166KeySetKey7-"></a>1077 <span class="k">sub </span><span class="m">_Generate166KeySetKey7</span> <span class="s">{</span>
|
|
|
1091 1078 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1092 1079 <span class="k">my</span><span class="s">(</span><span class="i">$Atom</span><span class="cm">,</span> <span class="i">$KeyValue</span><span class="cm">,</span> <span class="i">$AtomicNumber</span><span class="cm">,</span> <span class="i">$GroupNumber</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1093 1080
|
|
|
1094 1081 <span class="i">$KeyValue</span> = <span class="n">0</span><span class="sc">;</span>
|
|
|
1095 1082 <span class="j">ATOM:</span> <span class="k">for</span> <span class="i">$Atom</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$This</span>->{<span class="w">Atoms</span>}}<span class="s">)</span> <span class="s">{</span>
|
|
|
1096 1083 <span class="i">$AtomicNumber</span> = <span class="i">$Atom</span><span class="i">->GetAtomicNumber</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1097 1084 <span class="k">if</span> <span class="s">(</span><span class="i">$AtomicNumber</span><span class="s">)</span> <span class="s">{</span>
|
|
|
1098 1085 <span class="i">$GroupNumber</span> = <span class="i">PeriodicTable::GetElementGroupNumber</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1099 1086 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupNumber</span> =~ <span class="q">/^(5|6|7)$/</span><span class="s">)</span> <span class="s">{</span>
|
|
|
1100 1087 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">KeyBits</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
1101 1088 <span class="i">$KeyValue</span> = <span class="n">1</span><span class="sc">;</span>
|
|
|
1102 1089 <span class="k">last</span> <span class="j">ATOM</span><span class="sc">;</span>
|
|
|
1103 1090 <span class="s">}</span>
|
|
|
1104 1091 <span class="i">$KeyValue</span>++<span class="sc">;</span>
|
|
|
1105 1092 <span class="s">}</span>
|
|
|
1106 1093 <span class="s">}</span>
|
|
|
1107 1094 <span class="s">}</span>
|
|
|
1108 1095 <span class="k">return</span> <span class="i">$KeyValue</span><span class="sc">;</span>
|
|
|
1109 1096 <span class="s">}</span>
|
|
|
1110 1097
|
|
|
1111 1098 <span class="c"># Generate key 8 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1112 1099 <span class="c"># presence in a molecule.</span>
|
|
|
1113 1100 <span class="c">#</span>
|
|
|
1114 1101 <span class="c"># Key 8 description: QAAA@1</span>
|
|
|
1115 1102 <span class="c">#</span>
|
|
|
1116 <a name="_Generate166KeySetKey8-"></a>1103 <span class="k">sub </span><span class="m">_Generate166KeySetKey8</span> <span class="s">{</span>
|
|
|
1117 1104 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1118 1105 <span class="k">my</span><span class="s">(</span><span class="i">$Atom</span><span class="cm">,</span> <span class="i">$KeyValue</span><span class="cm">,</span> <span class="i">$RingSize</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1119 1106
|
|
|
1120 1107 <span class="i">$RingSize</span> = <span class="n">4</span><span class="sc">;</span>
|
|
|
1121 1108 <span class="i">$KeyValue</span> = <span class="n">0</span><span class="sc">;</span>
|
|
|
1122 1109 <span class="j">ATOM:</span> <span class="k">for</span> <span class="i">$Atom</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$This</span>->{<span class="w">Atoms</span>}}<span class="s">)</span> <span class="s">{</span>
|
|
|
1123 1110 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span><span class="i">->_IsHeteroAtom</span><span class="s">(</span><span class="i">$Atom</span><span class="s">)</span> && <span class="i">$Atom</span><span class="i">->IsInRingOfSize</span><span class="s">(</span><span class="i">$RingSize</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
1124 1111 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">KeyBits</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
1125 1112 <span class="i">$KeyValue</span> = <span class="n">1</span><span class="sc">;</span>
|
|
|
1126 1113 <span class="k">last</span> <span class="j">ATOM</span><span class="sc">;</span>
|
|
|
1127 1114 <span class="s">}</span>
|
|
|
1128 1115 <span class="i">$KeyValue</span>++<span class="sc">;</span>
|
|
|
1129 1116 <span class="s">}</span>
|
|
|
1130 1117 <span class="s">}</span>
|
|
|
1131 1118 <span class="k">return</span> <span class="i">$KeyValue</span><span class="sc">;</span>
|
|
|
1132 1119 <span class="s">}</span>
|
|
|
1133 1120
|
|
|
1134 1121 <span class="c"># Generate key 9 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1135 1122 <span class="c"># presence in a molecule.</span>
|
|
|
1136 1123 <span class="c">#</span>
|
|
|
1137 1124 <span class="c"># Key 9 description: GROUP VIII (Fe...)</span>
|
|
|
1138 1125 <span class="c">#</span>
|
|
|
1139 <a name="_Generate166KeySetKey9-"></a>1126 <span class="k">sub </span><span class="m">_Generate166KeySetKey9</span> <span class="s">{</span>
|
|
|
1140 1127 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1141 1128 <span class="k">my</span><span class="s">(</span><span class="i">$Atom</span><span class="cm">,</span> <span class="i">$KeyValue</span><span class="cm">,</span> <span class="i">$AtomicNumber</span><span class="cm">,</span> <span class="i">$GroupNumber</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1142 1129
|
|
|
1143 1130 <span class="i">$KeyValue</span> = <span class="n">0</span><span class="sc">;</span>
|
|
|
1144 1131 <span class="j">ATOM:</span> <span class="k">for</span> <span class="i">$Atom</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$This</span>->{<span class="w">Atoms</span>}}<span class="s">)</span> <span class="s">{</span>
|
|
|
1145 1132 <span class="i">$AtomicNumber</span> = <span class="i">$Atom</span><span class="i">->GetAtomicNumber</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1146 1133 <span class="k">if</span> <span class="s">(</span><span class="i">$AtomicNumber</span><span class="s">)</span> <span class="s">{</span>
|
|
|
1147 1134 <span class="i">$GroupNumber</span> = <span class="i">PeriodicTable::GetElementGroupNumber</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1148 1135 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupNumber</span> =~ <span class="q">/^(8|9|10)$/</span><span class="s">)</span> <span class="s">{</span>
|
|
|
1149 1136 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">KeyBits</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
1150 1137 <span class="i">$KeyValue</span> = <span class="n">1</span><span class="sc">;</span>
|
|
|
1151 1138 <span class="k">last</span> <span class="j">ATOM</span><span class="sc">;</span>
|
|
|
1152 1139 <span class="s">}</span>
|
|
|
1153 1140 <span class="i">$KeyValue</span>++<span class="sc">;</span>
|
|
|
1154 1141 <span class="s">}</span>
|
|
|
1155 1142 <span class="s">}</span>
|
|
|
1156 1143 <span class="s">}</span>
|
|
|
1157 1144 <span class="k">return</span> <span class="i">$KeyValue</span><span class="sc">;</span>
|
|
|
1158 1145 <span class="s">}</span>
|
|
|
1159 1146
|
|
|
1160 1147 <span class="c"># Generate key 10 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1161 1148 <span class="c"># presence in a molecule.</span>
|
|
|
1162 1149 <span class="c">#</span>
|
|
|
1163 1150 <span class="c"># Key 10 description: GROUP IIA (ALKALINE EARTH)</span>
|
|
|
1164 1151 <span class="c">#</span>
|
|
|
1165 <a name="_Generate166KeySetKey10-"></a>1152 <span class="k">sub </span><span class="m">_Generate166KeySetKey10</span> <span class="s">{</span>
|
|
|
1166 1153 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1167 1154 <span class="k">my</span><span class="s">(</span><span class="i">$Atom</span><span class="cm">,</span> <span class="i">$KeyValue</span><span class="cm">,</span> <span class="i">$AtomicNumber</span><span class="cm">,</span> <span class="i">$GroupNumber</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1168 1155
|
|
|
1169 1156 <span class="i">$KeyValue</span> = <span class="n">0</span><span class="sc">;</span>
|
|
|
1170 1157 <span class="j">ATOM:</span> <span class="k">for</span> <span class="i">$Atom</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$This</span>->{<span class="w">Atoms</span>}}<span class="s">)</span> <span class="s">{</span>
|
|
|
1171 1158 <span class="i">$AtomicNumber</span> = <span class="i">$Atom</span><span class="i">->GetAtomicNumber</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1172 1159 <span class="k">if</span> <span class="s">(</span><span class="i">$AtomicNumber</span><span class="s">)</span> <span class="s">{</span>
|
|
|
1173 1160 <span class="i">$GroupNumber</span> = <span class="i">PeriodicTable::GetElementGroupNumber</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1174 1161 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupNumber</span> =~ <span class="q">/^2$/</span><span class="s">)</span> <span class="s">{</span>
|
|
|
1175 1162 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">KeyBits</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
1176 1163 <span class="i">$KeyValue</span> = <span class="n">1</span><span class="sc">;</span>
|
|
|
1177 1164 <span class="k">last</span> <span class="j">ATOM</span><span class="sc">;</span>
|
|
|
1178 1165 <span class="s">}</span>
|
|
|
1179 1166 <span class="i">$KeyValue</span>++<span class="sc">;</span>
|
|
|
1180 1167 <span class="s">}</span>
|
|
|
1181 1168 <span class="s">}</span>
|
|
|
1182 1169 <span class="s">}</span>
|
|
|
1183 1170 <span class="k">return</span> <span class="i">$KeyValue</span><span class="sc">;</span>
|
|
|
1184 1171 <span class="s">}</span>
|
|
|
1185 1172
|
|
|
1186 1173 <span class="c"># Generate key 11 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1187 1174 <span class="c"># presence in a molecule.</span>
|
|
|
1188 1175 <span class="c">#</span>
|
|
|
1189 1176 <span class="c"># Key 11 description: 4M RING</span>
|
|
|
1190 1177 <span class="c">#</span>
|
|
|
1191 <a name="_Generate166KeySetKey11-"></a>1178 <span class="k">sub </span><span class="m">_Generate166KeySetKey11</span> <span class="s">{</span>
|
|
|
1192 1179 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1193 1180 <span class="k">my</span><span class="s">(</span><span class="i">$Molecule</span><span class="cm">,</span> <span class="i">$KeyValue</span><span class="cm">,</span> <span class="i">$RingSize</span><span class="cm">,</span> <span class="i">$NumOfRings</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1194 1181
|
|
|
1195 1182 <span class="i">$RingSize</span> = <span class="n">4</span><span class="sc">;</span>
|
|
|
1196 1183 <span class="i">$Molecule</span> = <span class="i">$This</span><span class="i">->GetMolecule</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1197 1184 <span class="i">$NumOfRings</span> = <span class="i">$Molecule</span><span class="i">->GetNumOfRingsWithSize</span><span class="s">(</span><span class="i">$RingSize</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1198 1185
|
|
|
1199 1186 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">KeyBits</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
1200 1187 <span class="i">$KeyValue</span> = <span class="i">$NumOfRings</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span>
|
|
|
1201 1188 <span class="s">}</span>
|
|
|
1202 1189 <span class="k">else</span> <span class="s">{</span>
|
|
|
1203 1190 <span class="i">$KeyValue</span> = <span class="i">$NumOfRings</span><span class="sc">;</span>
|
|
|
1204 1191 <span class="s">}</span>
|
|
|
1205 1192 <span class="k">return</span> <span class="i">$KeyValue</span><span class="sc">;</span>
|
|
|
1206 1193 <span class="s">}</span>
|
|
|
1207 1194
|
|
|
1208 1195 <span class="c"># Generate key 12 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1209 1196 <span class="c"># presence in a molecule.</span>
|
|
|
1210 1197 <span class="c">#</span>
|
|
|
1211 1198 <span class="c"># Key 12 description: GROUP IB,IIB (Cu...)</span>
|
|
|
1212 1199 <span class="c">#</span>
|
|
|
1213 <a name="_Generate166KeySetKey12-"></a>1200 <span class="k">sub </span><span class="m">_Generate166KeySetKey12</span> <span class="s">{</span>
|
|
|
1214 1201 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1215 1202 <span class="k">my</span><span class="s">(</span><span class="i">$Atom</span><span class="cm">,</span> <span class="i">$KeyValue</span><span class="cm">,</span> <span class="i">$AtomicNumber</span><span class="cm">,</span> <span class="i">$GroupNumber</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1216 1203
|
|
|
1217 1204 <span class="i">$KeyValue</span> = <span class="n">0</span><span class="sc">;</span>
|
|
|
1218 1205 <span class="j">ATOM:</span> <span class="k">for</span> <span class="i">$Atom</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$This</span>->{<span class="w">Atoms</span>}}<span class="s">)</span> <span class="s">{</span>
|
|
|
1219 1206 <span class="i">$AtomicNumber</span> = <span class="i">$Atom</span><span class="i">->GetAtomicNumber</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1220 1207 <span class="k">if</span> <span class="s">(</span><span class="i">$AtomicNumber</span><span class="s">)</span> <span class="s">{</span>
|
|
|
1221 1208 <span class="i">$GroupNumber</span> = <span class="i">PeriodicTable::GetElementGroupNumber</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1222 1209 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupNumber</span> =~ <span class="q">/^(11|12)$/</span><span class="s">)</span> <span class="s">{</span>
|
|
|
1223 1210 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">KeyBits</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
1224 1211 <span class="i">$KeyValue</span> = <span class="n">1</span><span class="sc">;</span>
|
|
|
1225 1212 <span class="k">last</span> <span class="j">ATOM</span><span class="sc">;</span>
|
|
|
1226 1213 <span class="s">}</span>
|
|
|
1227 1214 <span class="i">$KeyValue</span>++<span class="sc">;</span>
|
|
|
1228 1215 <span class="s">}</span>
|
|
|
1229 1216 <span class="s">}</span>
|
|
|
1230 1217 <span class="s">}</span>
|
|
|
1231 1218 <span class="k">return</span> <span class="i">$KeyValue</span><span class="sc">;</span>
|
|
|
1232 1219 <span class="s">}</span>
|
|
|
1233 1220
|
|
|
1234 1221 <span class="c"># Generate key 13 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1235 1222 <span class="c"># presence in a molecule.</span>
|
|
|
1236 1223 <span class="c">#</span>
|
|
|
1237 1224 <span class="c"># Key 13 description: ON(C)C</span>
|
|
|
1238 1225 <span class="c">#</span>
|
|
|
1239 <a name="_Generate166KeySetKey13-"></a>1226 <span class="k">sub </span><span class="m">_Generate166KeySetKey13</span> <span class="s">{</span>
|
|
|
1240 1227 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1241 1228 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1242 1229
|
|
|
1243 1230 <span class="i">$CentralAtomSymbol</span> = <span class="q">'N'</span><span class="sc">;</span>
|
|
|
1244 1231 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'C'</span><span class="cm">,</span> <span class="q">'C'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1245 1232 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1246 1233
|
|
|
1247 1234 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1248 1235 <span class="s">}</span>
|
|
|
1249 1236
|
|
|
1250 1237 <span class="c"># Generate key 14 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1251 1238 <span class="c"># presence in a molecule.</span>
|
|
|
1252 1239 <span class="c">#</span>
|
|
|
1253 1240 <span class="c"># Key 14 description: S-S</span>
|
|
|
1254 1241 <span class="c">#</span>
|
|
|
1255 <a name="_Generate166KeySetKey14-"></a>1242 <span class="k">sub </span><span class="m">_Generate166KeySetKey14</span> <span class="s">{</span>
|
|
|
1256 1243 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1257 1244 <span class="k">my</span><span class="s">(</span><span class="i">$BondOrder</span><span class="s">)</span> = <span class="n">1</span><span class="sc">;</span>
|
|
|
1258 1245
|
|
|
1259 1246 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'S'</span><span class="cm">,</span> <span class="q">'S'</span><span class="cm">,</span> <span class="i">$BondOrder</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1260 1247 <span class="s">}</span>
|
|
|
1261 1248
|
|
|
1262 1249 <span class="c"># Generate key 15 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1263 1250 <span class="c"># presence in a molecule.</span>
|
|
|
1264 1251 <span class="c">#</span>
|
|
|
1265 1252 <span class="c"># Key 15 description: OC(O)O</span>
|
|
|
1266 1253 <span class="c">#</span>
|
|
|
1267 <a name="_Generate166KeySetKey15-"></a>1254 <span class="k">sub </span><span class="m">_Generate166KeySetKey15</span> <span class="s">{</span>
|
|
|
1268 1255 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1269 1256 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1270 1257
|
|
|
1271 1258 <span class="i">$CentralAtomSymbol</span> = <span class="q">'C'</span><span class="sc">;</span>
|
|
|
1272 1259 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'O'</span><span class="cm">,</span> <span class="q">'O'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1273 1260 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1274 1261
|
|
|
1275 1262 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1276 1263 <span class="s">}</span>
|
|
|
1277 1264
|
|
|
1278 1265 <span class="c"># Generate key 16 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1279 1266 <span class="c"># presence in a molecule.</span>
|
|
|
1280 1267 <span class="c">#</span>
|
|
|
1281 1268 <span class="c"># Key 16 description: QAA@1</span>
|
|
|
1282 1269 <span class="c">#</span>
|
|
|
1283 <a name="_Generate166KeySetKey16-"></a>1270 <span class="k">sub </span><span class="m">_Generate166KeySetKey16</span> <span class="s">{</span>
|
|
|
1284 1271 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1285 1272 <span class="k">my</span><span class="s">(</span><span class="i">$Atom</span><span class="cm">,</span> <span class="i">$KeyValue</span><span class="cm">,</span> <span class="i">$RingSize</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1286 1273
|
|
|
1287 1274 <span class="i">$RingSize</span> = <span class="n">3</span><span class="sc">;</span>
|
|
|
1288 1275 <span class="i">$KeyValue</span> = <span class="n">0</span><span class="sc">;</span>
|
|
|
1289 1276 <span class="j">ATOM:</span> <span class="k">for</span> <span class="i">$Atom</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$This</span>->{<span class="w">Atoms</span>}}<span class="s">)</span> <span class="s">{</span>
|
|
|
1290 1277 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span><span class="i">->_IsHeteroAtom</span><span class="s">(</span><span class="i">$Atom</span><span class="s">)</span> && <span class="i">$Atom</span><span class="i">->IsInRingOfSize</span><span class="s">(</span><span class="i">$RingSize</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
1291 1278 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">KeyBits</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
1292 1279 <span class="i">$KeyValue</span> = <span class="n">1</span><span class="sc">;</span>
|
|
|
1293 1280 <span class="k">last</span> <span class="j">ATOM</span><span class="sc">;</span>
|
|
|
1294 1281 <span class="s">}</span>
|
|
|
1295 1282 <span class="i">$KeyValue</span>++<span class="sc">;</span>
|
|
|
1296 1283 <span class="s">}</span>
|
|
|
1297 1284 <span class="s">}</span>
|
|
|
1298 1285 <span class="k">return</span> <span class="i">$KeyValue</span><span class="sc">;</span>
|
|
|
1299 1286 <span class="s">}</span>
|
|
|
1300 1287
|
|
|
1301 1288 <span class="c"># Generate key 17 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1302 1289 <span class="c"># presence in a molecule.</span>
|
|
|
1303 1290 <span class="c">#</span>
|
|
|
1304 1291 <span class="c"># Key 17 description: CTC</span>
|
|
|
1305 1292 <span class="c">#</span>
|
|
|
1306 <a name="_Generate166KeySetKey17-"></a>1293 <span class="k">sub </span><span class="m">_Generate166KeySetKey17</span> <span class="s">{</span>
|
|
|
1307 1294 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1308 1295 <span class="k">my</span><span class="s">(</span><span class="i">$BondOrder</span><span class="s">)</span> = <span class="n">3</span><span class="sc">;</span>
|
|
|
1309 1296
|
|
|
1310 1297 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'C'</span><span class="cm">,</span> <span class="i">$BondOrder</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1311 1298 <span class="s">}</span>
|
|
|
1312 1299
|
|
|
1313 1300 <span class="c"># Generate key 18 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1314 1301 <span class="c"># presence in a molecule.</span>
|
|
|
1315 1302 <span class="c">#</span>
|
|
|
1316 1303 <span class="c"># Key 18 description: GROUP IIIA (B...)</span>
|
|
|
1317 1304 <span class="c">#</span>
|
|
|
1318 <a name="_Generate166KeySetKey18-"></a>1305 <span class="k">sub </span><span class="m">_Generate166KeySetKey18</span> <span class="s">{</span>
|
|
|
1319 1306 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1320 1307 <span class="k">my</span><span class="s">(</span><span class="i">$Atom</span><span class="cm">,</span> <span class="i">$KeyValue</span><span class="cm">,</span> <span class="i">$AtomicNumber</span><span class="cm">,</span> <span class="i">$GroupNumber</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1321 1308
|
|
|
1322 1309 <span class="i">$KeyValue</span> = <span class="n">0</span><span class="sc">;</span>
|
|
|
1323 1310 <span class="j">ATOM:</span> <span class="k">for</span> <span class="i">$Atom</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$This</span>->{<span class="w">Atoms</span>}}<span class="s">)</span> <span class="s">{</span>
|
|
|
1324 1311 <span class="i">$AtomicNumber</span> = <span class="i">$Atom</span><span class="i">->GetAtomicNumber</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1325 1312 <span class="k">if</span> <span class="s">(</span><span class="i">$AtomicNumber</span><span class="s">)</span> <span class="s">{</span>
|
|
|
1326 1313 <span class="i">$GroupNumber</span> = <span class="i">PeriodicTable::GetElementGroupNumber</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1327 1314 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupNumber</span> =~ <span class="q">/^13$/</span><span class="s">)</span> <span class="s">{</span>
|
|
|
1328 1315 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">KeyBits</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
1329 1316 <span class="i">$KeyValue</span> = <span class="n">1</span><span class="sc">;</span>
|
|
|
1330 1317 <span class="k">last</span> <span class="j">ATOM</span><span class="sc">;</span>
|
|
|
1331 1318 <span class="s">}</span>
|
|
|
1332 1319 <span class="i">$KeyValue</span>++<span class="sc">;</span>
|
|
|
1333 1320 <span class="s">}</span>
|
|
|
1334 1321 <span class="s">}</span>
|
|
|
1335 1322 <span class="s">}</span>
|
|
|
1336 1323 <span class="k">return</span> <span class="i">$KeyValue</span><span class="sc">;</span>
|
|
|
1337 1324 <span class="s">}</span>
|
|
|
1338 1325
|
|
|
1339 1326 <span class="c"># Generate key 19 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1340 1327 <span class="c"># presence in a molecule.</span>
|
|
|
1341 1328 <span class="c">#</span>
|
|
|
1342 1329 <span class="c"># Key 19 description: 7M RING</span>
|
|
|
1343 1330 <span class="c">#</span>
|
|
|
1344 <a name="_Generate166KeySetKey19-"></a>1331 <span class="k">sub </span><span class="m">_Generate166KeySetKey19</span> <span class="s">{</span>
|
|
|
1345 1332 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1346 1333 <span class="k">my</span><span class="s">(</span><span class="i">$Molecule</span><span class="cm">,</span> <span class="i">$KeyValue</span><span class="cm">,</span> <span class="i">$RingSize</span><span class="cm">,</span> <span class="i">$NumOfRings</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1347 1334
|
|
|
1348 1335 <span class="i">$RingSize</span> = <span class="n">7</span><span class="sc">;</span>
|
|
|
1349 1336 <span class="i">$Molecule</span> = <span class="i">$This</span><span class="i">->GetMolecule</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1350 1337 <span class="i">$NumOfRings</span> = <span class="i">$Molecule</span><span class="i">->GetNumOfRingsWithSize</span><span class="s">(</span><span class="i">$RingSize</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1351 1338
|
|
|
1352 1339 <span class="i">$KeyValue</span> = <span class="n">0</span><span class="sc">;</span>
|
|
|
1353 1340 <span class="k">if</span> <span class="s">(</span><span class="i">$NumOfRings</span><span class="s">)</span> <span class="s">{</span>
|
|
|
1354 1341 <span class="i">$KeyValue</span> = <span class="s">(</span><span class="i">$This</span>->{<span class="w">KeyBits</span>}<span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="i">$NumOfRings</span><span class="sc">;</span>
|
|
|
1355 1342 <span class="s">}</span>
|
|
|
1356 1343 <span class="k">return</span> <span class="i">$KeyValue</span><span class="sc">;</span>
|
|
|
1357 1344 <span class="s">}</span>
|
|
|
1358 1345
|
|
|
1359 1346 <span class="c"># Generate key 20 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1360 1347 <span class="c"># presence in a molecule.</span>
|
|
|
1361 1348 <span class="c">#</span>
|
|
|
1362 1349 <span class="c"># Key 20 description: SI</span>
|
|
|
1363 1350 <span class="c">#</span>
|
|
|
1364 <a name="_Generate166KeySetKey20-"></a>1351 <span class="k">sub </span><span class="m">_Generate166KeySetKey20</span> <span class="s">{</span>
|
|
|
1365 1352 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1366 1353
|
|
|
1367 1354 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomKeys</span><span class="s">(</span><span class="q">'Si'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1368 1355 <span class="s">}</span>
|
|
|
1369 1356
|
|
|
1370 1357 <span class="c"># Generate key 21 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1371 1358 <span class="c"># presence in a molecule.</span>
|
|
|
1372 1359 <span class="c">#</span>
|
|
|
1373 1360 <span class="c"># Key 21 description: C=C(Q)Q</span>
|
|
|
1374 1361 <span class="c">#</span>
|
|
|
1375 <a name="_Generate166KeySetKey21-"></a>1362 <span class="k">sub </span><span class="m">_Generate166KeySetKey21</span> <span class="s">{</span>
|
|
|
1376 1363 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1377 1364 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1378 1365
|
|
|
1379 1366 <span class="i">$CentralAtomSymbol</span> = <span class="q">'C'</span><span class="sc">;</span>
|
|
|
1380 1367 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'Q'</span><span class="cm">,</span> <span class="q">'Q'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1381 1368 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="q">'='</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1382 1369
|
|
|
1383 1370 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1384 1371 <span class="s">}</span>
|
|
|
1385 1372
|
|
|
1386 1373 <span class="c"># Generate key 22 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1387 1374 <span class="c"># presence in a molecule.</span>
|
|
|
1388 1375 <span class="c">#</span>
|
|
|
1389 1376 <span class="c"># Key 22 description: 3M RING</span>
|
|
|
1390 1377 <span class="c">#</span>
|
|
|
1391 <a name="_Generate166KeySetKey22-"></a>1378 <span class="k">sub </span><span class="m">_Generate166KeySetKey22</span> <span class="s">{</span>
|
|
|
1392 1379 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1393 1380 <span class="k">my</span><span class="s">(</span><span class="i">$Molecule</span><span class="cm">,</span> <span class="i">$KeyValue</span><span class="cm">,</span> <span class="i">$RingSize</span><span class="cm">,</span> <span class="i">$NumOfRings</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1394 1381
|
|
|
1395 1382 <span class="i">$RingSize</span> = <span class="n">3</span><span class="sc">;</span>
|
|
|
1396 1383 <span class="i">$Molecule</span> = <span class="i">$This</span><span class="i">->GetMolecule</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1397 1384 <span class="i">$NumOfRings</span> = <span class="i">$Molecule</span><span class="i">->GetNumOfRingsWithSize</span><span class="s">(</span><span class="i">$RingSize</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1398 1385
|
|
|
1399 1386 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">KeyBits</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
1400 1387 <span class="i">$KeyValue</span> = <span class="i">$NumOfRings</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span>
|
|
|
1401 1388 <span class="s">}</span>
|
|
|
1402 1389 <span class="k">else</span> <span class="s">{</span>
|
|
|
1403 1390 <span class="i">$KeyValue</span> = <span class="i">$NumOfRings</span><span class="sc">;</span>
|
|
|
1404 1391 <span class="s">}</span>
|
|
|
1405 1392 <span class="k">return</span> <span class="i">$KeyValue</span><span class="sc">;</span>
|
|
|
1406 1393 <span class="s">}</span>
|
|
|
1407 1394
|
|
|
1408 1395 <span class="c"># Generate key 23 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1409 1396 <span class="c"># presence in a molecule.</span>
|
|
|
1410 1397 <span class="c">#</span>
|
|
|
1411 1398 <span class="c"># Key 23 description: NC(O)O</span>
|
|
|
1412 1399 <span class="c">#</span>
|
|
|
1413 <a name="_Generate166KeySetKey23-"></a>1400 <span class="k">sub </span><span class="m">_Generate166KeySetKey23</span> <span class="s">{</span>
|
|
|
1414 1401 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1415 1402 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1416 1403
|
|
|
1417 1404 <span class="i">$CentralAtomSymbol</span> = <span class="q">'C'</span><span class="sc">;</span>
|
|
|
1418 1405 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'O'</span><span class="cm">,</span> <span class="q">'O'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1419 1406 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1420 1407
|
|
|
1421 1408 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1422 1409 <span class="s">}</span>
|
|
|
1423 1410
|
|
|
1424 1411 <span class="c"># Generate key 24 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1425 1412 <span class="c"># presence in a molecule.</span>
|
|
|
1426 1413 <span class="c">#</span>
|
|
|
1427 1414 <span class="c"># Key 24 description: N-O</span>
|
|
|
1428 1415 <span class="c">#</span>
|
|
|
1429 <a name="_Generate166KeySetKey24-"></a>1416 <span class="k">sub </span><span class="m">_Generate166KeySetKey24</span> <span class="s">{</span>
|
|
|
1430 1417 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1431 1418 <span class="k">my</span><span class="s">(</span><span class="i">$BondOrder</span><span class="s">)</span> = <span class="n">1</span><span class="sc">;</span>
|
|
|
1432 1419
|
|
|
1433 1420 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'O'</span><span class="cm">,</span> <span class="i">$BondOrder</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1434 1421 <span class="s">}</span>
|
|
|
1435 1422
|
|
|
1436 1423 <span class="c"># Generate key 25 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1437 1424 <span class="c"># presence in a molecule.</span>
|
|
|
1438 1425 <span class="c">#</span>
|
|
|
1439 1426 <span class="c"># Key 25 description: NC(N)N</span>
|
|
|
1440 1427 <span class="c">#</span>
|
|
|
1441 <a name="_Generate166KeySetKey25-"></a>1428 <span class="k">sub </span><span class="m">_Generate166KeySetKey25</span> <span class="s">{</span>
|
|
|
1442 1429 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1443 1430 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1444 1431
|
|
|
1445 1432 <span class="i">$CentralAtomSymbol</span> = <span class="q">'C'</span><span class="sc">;</span>
|
|
|
1446 1433 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'N'</span><span class="cm">,</span> <span class="q">'N'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1447 1434 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1448 1435
|
|
|
1449 1436 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1450 1437 <span class="s">}</span>
|
|
|
1451 1438
|
|
|
1452 1439 <span class="c"># Generate key 26 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1453 1440 <span class="c"># presence in a molecule.</span>
|
|
|
1454 1441 <span class="c">#</span>
|
|
|
1455 1442 <span class="c"># Key 26 description: C$=C($A)$A</span>
|
|
|
1456 1443 <span class="c">#</span>
|
|
|
1457 <a name="_Generate166KeySetKey26-"></a>1444 <span class="k">sub </span><span class="m">_Generate166KeySetKey26</span> <span class="s">{</span>
|
|
|
1458 1445 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1459 1446 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1460 1447
|
|
|
1461 1448 <span class="i">$CentralAtomSymbol</span> = <span class="q">'C'</span><span class="sc">;</span>
|
|
|
1462 1449 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1463 1450 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="q">'$='</span><span class="cm">,</span> <span class="q">'$'</span><span class="cm">,</span> <span class="q">'$'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1464 1451
|
|
|
1465 1452 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1466 1453 <span class="s">}</span>
|
|
|
1467 1454
|
|
|
1468 1455 <span class="c"># Generate key 27 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1469 1456 <span class="c"># presence in a molecule.</span>
|
|
|
1470 1457 <span class="c">#</span>
|
|
|
1471 1458 <span class="c"># Key 27 description: I</span>
|
|
|
1472 1459 <span class="c">#</span>
|
|
|
1473 <a name="_Generate166KeySetKey27-"></a>1460 <span class="k">sub </span><span class="m">_Generate166KeySetKey27</span> <span class="s">{</span>
|
|
|
1474 1461 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1475 1462
|
|
|
1476 1463 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomKeys</span><span class="s">(</span><span class="q">'I'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1477 1464 <span class="s">}</span>
|
|
|
1478 1465
|
|
|
1479 1466 <span class="c"># Generate key 28 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1480 1467 <span class="c"># presence in a molecule.</span>
|
|
|
1481 1468 <span class="c">#</span>
|
|
|
1482 1469 <span class="c"># Key 28 description: QCH2Q</span>
|
|
|
1483 1470 <span class="c">#</span>
|
|
|
1484 <a name="_Generate166KeySetKey28-"></a>1471 <span class="k">sub </span><span class="m">_Generate166KeySetKey28</span> <span class="s">{</span>
|
|
|
1485 1472 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1486 1473 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">$CentralAtomMinHydrogenCount</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1487 1474
|
|
|
1488 1475 <span class="i">$CentralAtomSymbol</span> = <span class="q">'C'</span><span class="sc">;</span>
|
|
|
1489 1476 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'Q'</span><span class="cm">,</span> <span class="q">'Q'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1490 1477 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1491 1478 <span class="i">$MinKeyCount</span> = <span class="k">undef</span><span class="sc">;</span>
|
|
|
1492 1479 <span class="i">$CentralAtomMinHydrogenCount</span> = <span class="n">2</span><span class="sc">;</span>
|
|
|
1493 1480
|
|
|
1494 1481 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$CentralAtomMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1495 1482 <span class="s">}</span>
|
|
|
1496 1483
|
|
|
1497 1484 <span class="c"># Generate key 29 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1498 1485 <span class="c"># presence in a molecule.</span>
|
|
|
1499 1486 <span class="c">#</span>
|
|
|
1500 1487 <span class="c"># Key 29 description: P</span>
|
|
|
1501 1488 <span class="c">#</span>
|
|
|
1502 <a name="_Generate166KeySetKey29-"></a>1489 <span class="k">sub </span><span class="m">_Generate166KeySetKey29</span> <span class="s">{</span>
|
|
|
1503 1490 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1504 1491
|
|
|
1505 1492 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomKeys</span><span class="s">(</span><span class="q">'P'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1506 1493 <span class="s">}</span>
|
|
|
1507 1494
|
|
|
1508 1495 <span class="c"># Generate key 30 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1509 1496 <span class="c"># presence in a molecule.</span>
|
|
|
1510 1497 <span class="c">#</span>
|
|
|
1511 1498 <span class="c"># Key 30 description: CQ(C)(C)A</span>
|
|
|
1512 1499 <span class="c">#</span>
|
|
|
1513 <a name="_Generate166KeySetKey30-"></a>1500 <span class="k">sub </span><span class="m">_Generate166KeySetKey30</span> <span class="s">{</span>
|
|
|
1514 1501 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1515 1502 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1516 1503
|
|
|
1517 1504 <span class="i">$CentralAtomSymbol</span> = <span class="q">'Q'</span><span class="sc">;</span>
|
|
|
1518 1505 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'C'</span><span class="cm">,</span> <span class="q">'C'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1519 1506 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1520 1507
|
|
|
1521 1508 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1522 1509 <span class="s">}</span>
|
|
|
1523 1510
|
|
|
1524 1511 <span class="c"># Generate key 31 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1525 1512 <span class="c"># presence in a molecule.</span>
|
|
|
1526 1513 <span class="c">#</span>
|
|
|
1527 1514 <span class="c"># Key 31 description: QX</span>
|
|
|
1528 1515 <span class="c">#</span>
|
|
|
1529 <a name="_Generate166KeySetKey31-"></a>1516 <span class="k">sub </span><span class="m">_Generate166KeySetKey31</span> <span class="s">{</span>
|
|
|
1530 1517 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1531 1518
|
|
|
1532 1519 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Q'</span><span class="cm">,</span> <span class="q">'X'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1533 1520 <span class="s">}</span>
|
|
|
1534 1521
|
|
|
1535 1522 <span class="c"># Generate key 32 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1536 1523 <span class="c"># presence in a molecule.</span>
|
|
|
1537 1524 <span class="c">#</span>
|
|
|
1538 1525 <span class="c"># Key 32 description: CSN</span>
|
|
|
1539 1526 <span class="c">#</span>
|
|
|
1540 <a name="_Generate166KeySetKey32-"></a>1527 <span class="k">sub </span><span class="m">_Generate166KeySetKey32</span> <span class="s">{</span>
|
|
|
1541 1528 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1542 1529 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1543 1530
|
|
|
1544 1531 <span class="i">$CentralAtomSymbol</span> = <span class="q">'S'</span><span class="sc">;</span>
|
|
|
1545 1532 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'N'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1546 1533 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1547 1534
|
|
|
1548 1535 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1549 1536 <span class="s">}</span>
|
|
|
1550 1537
|
|
|
1551 1538 <span class="c"># Generate key 33 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1552 1539 <span class="c"># presence in a molecule.</span>
|
|
|
1553 1540 <span class="c">#</span>
|
|
|
1554 1541 <span class="c"># Key 33 description: NS</span>
|
|
|
1555 1542 <span class="c">#</span>
|
|
|
1556 <a name="_Generate166KeySetKey33-"></a>1543 <span class="k">sub </span><span class="m">_Generate166KeySetKey33</span> <span class="s">{</span>
|
|
|
1557 1544 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1558 1545
|
|
|
1559 1546 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'S'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1560 1547 <span class="s">}</span>
|
|
|
1561 1548
|
|
|
1562 1549 <span class="c"># Generate key 34 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1563 1550 <span class="c"># presence in a molecule.</span>
|
|
|
1564 1551 <span class="c">#</span>
|
|
|
1565 1552 <span class="c"># Key 34 description: CH2=A</span>
|
|
|
1566 1553 <span class="c">#</span>
|
|
|
1567 <a name="_Generate166KeySetKey34-"></a>1554 <span class="k">sub </span><span class="m">_Generate166KeySetKey34</span> <span class="s">{</span>
|
|
|
1568 1555 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1569 1556 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">$CentralAtomMinHydrogenCount</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1570 1557
|
|
|
1571 1558 <span class="i">$CentralAtomSymbol</span> = <span class="q">'C'</span><span class="sc">;</span>
|
|
|
1572 1559 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1573 1560 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="q">'='</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1574 1561 <span class="i">$MinKeyCount</span> = <span class="k">undef</span><span class="sc">;</span>
|
|
|
1575 1562 <span class="i">$CentralAtomMinHydrogenCount</span> = <span class="n">2</span><span class="sc">;</span>
|
|
|
1576 1563
|
|
|
1577 1564 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$CentralAtomMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1578 1565 <span class="s">}</span>
|
|
|
1579 1566
|
|
|
1580 1567 <span class="c"># Generate key 35 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1581 1568 <span class="c"># presence in a molecule.</span>
|
|
|
1582 1569 <span class="c">#</span>
|
|
|
1583 1570 <span class="c"># Key 35 description: GROUP IA (ALKALI METAL)</span>
|
|
|
1584 1571 <span class="c">#</span>
|
|
|
1585 <a name="_Generate166KeySetKey35-"></a>1572 <span class="k">sub </span><span class="m">_Generate166KeySetKey35</span> <span class="s">{</span>
|
|
|
1586 1573 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1587 1574 <span class="k">my</span><span class="s">(</span><span class="i">$Atom</span><span class="cm">,</span> <span class="i">$KeyValue</span><span class="cm">,</span> <span class="i">$AtomicNumber</span><span class="cm">,</span> <span class="i">$GroupNumber</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1588 1575
|
|
|
1589 1576 <span class="i">$KeyValue</span> = <span class="n">0</span><span class="sc">;</span>
|
|
|
1590 1577 <span class="j">ATOM:</span> <span class="k">for</span> <span class="i">$Atom</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$This</span>->{<span class="w">Atoms</span>}}<span class="s">)</span> <span class="s">{</span>
|
|
|
1591 1578 <span class="i">$AtomicNumber</span> = <span class="i">$Atom</span><span class="i">->GetAtomicNumber</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1592 1579 <span class="k">if</span> <span class="s">(</span><span class="i">$AtomicNumber</span><span class="s">)</span> <span class="s">{</span>
|
|
|
1593 1580 <span class="i">$GroupNumber</span> = <span class="i">PeriodicTable::GetElementGroupNumber</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1594 1581 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupNumber</span> =~ <span class="q">/^1$/</span><span class="s">)</span> <span class="s">{</span>
|
|
|
1595 1582 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">KeyBits</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
1596 1583 <span class="i">$KeyValue</span> = <span class="n">1</span><span class="sc">;</span>
|
|
|
1597 1584 <span class="k">last</span> <span class="j">ATOM</span><span class="sc">;</span>
|
|
|
1598 1585 <span class="s">}</span>
|
|
|
1599 1586 <span class="i">$KeyValue</span>++<span class="sc">;</span>
|
|
|
1600 1587 <span class="s">}</span>
|
|
|
1601 1588 <span class="s">}</span>
|
|
|
1602 1589 <span class="s">}</span>
|
|
|
1603 1590 <span class="k">return</span> <span class="i">$KeyValue</span><span class="sc">;</span>
|
|
|
1604 1591 <span class="s">}</span>
|
|
|
1605 1592
|
|
|
1606 1593 <span class="c"># Generate key 36 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1607 1594 <span class="c"># presence in a molecule.</span>
|
|
|
1608 1595 <span class="c">#</span>
|
|
|
1609 1596 <span class="c"># Key 36 description: S HETEROCYCLE</span>
|
|
|
1610 1597 <span class="c">#</span>
|
|
|
1611 <a name="_Generate166KeySetKey36-"></a>1598 <span class="k">sub </span><span class="m">_Generate166KeySetKey36</span> <span class="s">{</span>
|
|
|
1612 1599 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1613 1600 <span class="k">my</span><span class="s">(</span><span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$IsInRing</span><span class="s">)</span> = <span class="s">(</span><span class="n">1</span><span class="cm">,</span> <span class="n">1</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1614 1601
|
|
|
1615 1602 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomKeys</span><span class="s">(</span><span class="q">'S'</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$IsInRing</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1616 1603 <span class="s">}</span>
|
|
|
1617 1604
|
|
|
1618 1605 <span class="c"># Generate key 37 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1619 1606 <span class="c"># presence in a molecule.</span>
|
|
|
1620 1607 <span class="c">#</span>
|
|
|
1621 1608 <span class="c"># Key 37 description: NC(O)N</span>
|
|
|
1622 1609 <span class="c">#</span>
|
|
|
1623 <a name="_Generate166KeySetKey37-"></a>1610 <span class="k">sub </span><span class="m">_Generate166KeySetKey37</span> <span class="s">{</span>
|
|
|
1624 1611 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1625 1612 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1626 1613
|
|
|
1627 1614 <span class="i">$CentralAtomSymbol</span> = <span class="q">'C'</span><span class="sc">;</span>
|
|
|
1628 1615 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'O'</span><span class="cm">,</span> <span class="q">'N'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1629 1616 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1630 1617
|
|
|
1631 1618 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1632 1619 <span class="s">}</span>
|
|
|
1633 1620
|
|
|
1634 1621 <span class="c"># Generate key 38 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1635 1622 <span class="c"># presence in a molecule.</span>
|
|
|
1636 1623 <span class="c">#</span>
|
|
|
1637 1624 <span class="c"># Key 38 description: NC(C)N</span>
|
|
|
1638 1625 <span class="c">#</span>
|
|
|
1639 <a name="_Generate166KeySetKey38-"></a>1626 <span class="k">sub </span><span class="m">_Generate166KeySetKey38</span> <span class="s">{</span>
|
|
|
1640 1627 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1641 1628 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1642 1629
|
|
|
1643 1630 <span class="i">$CentralAtomSymbol</span> = <span class="q">'C'</span><span class="sc">;</span>
|
|
|
1644 1631 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'C'</span><span class="cm">,</span> <span class="q">'N'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1645 1632 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1646 1633
|
|
|
1647 1634 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1648 1635 <span class="s">}</span>
|
|
|
1649 1636
|
|
|
1650 1637 <span class="c"># Generate key 39 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1651 1638 <span class="c"># presence in a molecule.</span>
|
|
|
1652 1639 <span class="c">#</span>
|
|
|
1653 1640 <span class="c"># Key 39 description: OS(O)O</span>
|
|
|
1654 1641 <span class="c">#</span>
|
|
|
1655 <a name="_Generate166KeySetKey39-"></a>1642 <span class="k">sub </span><span class="m">_Generate166KeySetKey39</span> <span class="s">{</span>
|
|
|
1656 1643 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1657 1644 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1658 1645
|
|
|
1659 1646 <span class="i">$CentralAtomSymbol</span> = <span class="q">'S'</span><span class="sc">;</span>
|
|
|
1660 1647 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'O'</span><span class="cm">,</span> <span class="q">'O'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1661 1648 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1662 1649
|
|
|
1663 1650 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1664 1651 <span class="s">}</span>
|
|
|
1665 1652
|
|
|
1666 1653 <span class="c"># Generate key 40 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1667 1654 <span class="c"># presence in a molecule.</span>
|
|
|
1668 1655 <span class="c">#</span>
|
|
|
1669 1656 <span class="c"># Key 40 description: S-O</span>
|
|
|
1670 1657 <span class="c">#</span>
|
|
|
1671 <a name="_Generate166KeySetKey40-"></a>1658 <span class="k">sub </span><span class="m">_Generate166KeySetKey40</span> <span class="s">{</span>
|
|
|
1672 1659 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1673 1660 <span class="k">my</span><span class="s">(</span><span class="i">$BondOrder</span><span class="s">)</span> = <span class="n">1</span><span class="sc">;</span>
|
|
|
1674 1661
|
|
|
1675 1662 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'S'</span><span class="cm">,</span> <span class="q">'O'</span><span class="cm">,</span> <span class="i">$BondOrder</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1676 1663 <span class="s">}</span>
|
|
|
1677 1664
|
|
|
1678 1665 <span class="c"># Generate key 41 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1679 1666 <span class="c"># presence in a molecule.</span>
|
|
|
1680 1667 <span class="c">#</span>
|
|
|
1681 1668 <span class="c"># Key 41 description: CTN</span>
|
|
|
1682 1669 <span class="c">#</span>
|
|
|
1683 <a name="_Generate166KeySetKey41-"></a>1670 <span class="k">sub </span><span class="m">_Generate166KeySetKey41</span> <span class="s">{</span>
|
|
|
1684 1671 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1685 1672 <span class="k">my</span><span class="s">(</span><span class="i">$BondOrder</span><span class="s">)</span> = <span class="n">3</span><span class="sc">;</span>
|
|
|
1686 1673
|
|
|
1687 1674 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'N'</span><span class="cm">,</span> <span class="i">$BondOrder</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1688 1675 <span class="s">}</span>
|
|
|
1689 1676
|
|
|
1690 1677 <span class="c"># Generate key 42 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1691 1678 <span class="c"># presence in a molecule.</span>
|
|
|
1692 1679 <span class="c">#</span>
|
|
|
1693 1680 <span class="c"># Key 42 description: F</span>
|
|
|
1694 1681 <span class="c">#</span>
|
|
|
1695 <a name="_Generate166KeySetKey42-"></a>1682 <span class="k">sub </span><span class="m">_Generate166KeySetKey42</span> <span class="s">{</span>
|
|
|
1696 1683 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1697 1684
|
|
|
1698 1685 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomKeys</span><span class="s">(</span><span class="q">'F'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1699 1686 <span class="s">}</span>
|
|
|
1700 1687
|
|
|
1701 1688 <span class="c"># Generate key 43 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1702 1689 <span class="c"># presence in a molecule.</span>
|
|
|
1703 1690 <span class="c">#</span>
|
|
|
1704 1691 <span class="c"># Key 43 description: QHAQH</span>
|
|
|
1705 1692 <span class="c">#</span>
|
|
|
1706 <a name="_Generate166KeySetKey43-"></a>1693 <span class="k">sub </span><span class="m">_Generate166KeySetKey43</span> <span class="s">{</span>
|
|
|
1707 1694 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1708 1695 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">$CentralAtomMinHydrogenCount</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="cm">,</span> <span class="i">@NbrAtomMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1709 1696
|
|
|
1710 1697 <span class="i">$CentralAtomSymbol</span> = <span class="q">'A'</span><span class="sc">;</span>
|
|
|
1711 1698 <span class="i">$CentralAtomMinHydrogenCount</span> = <span class="k">undef</span><span class="sc">;</span>
|
|
|
1712 1699
|
|
|
1713 1700 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'Q'</span><span class="cm">,</span> <span class="q">'Q'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1714 1701 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1715 1702 <span class="i">@NbrAtomMinHydrogenCount</span> = <span class="s">(</span><span class="n">1</span><span class="cm">,</span> <span class="n">1</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1716 1703
|
|
|
1717 1704 <span class="i">$MinKeyCount</span> = <span class="k">undef</span><span class="sc">;</span>
|
|
|
1718 1705
|
|
|
1719 1706 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$CentralAtomMinHydrogenCount</span><span class="cm">,</span> \<span class="i">@NbrAtomMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1720 1707 <span class="s">}</span>
|
|
|
1721 1708
|
|
|
1722 1709 <span class="c"># Generate key 44 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1723 1710 <span class="c"># presence in a molecule.</span>
|
|
|
1724 1711 <span class="c">#</span>
|
|
|
1725 1712 <span class="c"># Key 44 description: OTHER</span>
|
|
|
1726 1713 <span class="c">#</span>
|
|
|
1727 <a name="_Generate166KeySetKey44-"></a>1714 <span class="k">sub </span><span class="m">_Generate166KeySetKey44</span> <span class="s">{</span>
|
|
|
1728 1715 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1729 1716
|
|
|
1730 1717 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomKeys</span><span class="s">(</span><span class="q">'Z'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1731 1718 <span class="s">}</span>
|
|
|
1732 1719
|
|
|
1733 1720 <span class="c"># Generate key 45 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1734 1721 <span class="c"># presence in a molecule.</span>
|
|
|
1735 1722 <span class="c">#</span>
|
|
|
1736 1723 <span class="c"># Key 45 description: C=CN</span>
|
|
|
1737 1724 <span class="c">#</span>
|
|
|
1738 <a name="_Generate166KeySetKey45-"></a>1725 <span class="k">sub </span><span class="m">_Generate166KeySetKey45</span> <span class="s">{</span>
|
|
|
1739 1726 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1740 1727 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1741 1728
|
|
|
1742 1729 <span class="i">$CentralAtomSymbol</span> = <span class="q">'C'</span><span class="sc">;</span>
|
|
|
1743 1730 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'N'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1744 1731 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="q">'='</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1745 1732
|
|
|
1746 1733 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1747 1734 <span class="s">}</span>
|
|
|
1748 1735
|
|
|
1749 1736 <span class="c"># Generate key 46 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1750 1737 <span class="c"># presence in a molecule.</span>
|
|
|
1751 1738 <span class="c">#</span>
|
|
|
1752 1739 <span class="c"># Key 46 description: BR</span>
|
|
|
1753 1740 <span class="c">#</span>
|
|
|
1754 <a name="_Generate166KeySetKey46-"></a>1741 <span class="k">sub </span><span class="m">_Generate166KeySetKey46</span> <span class="s">{</span>
|
|
|
1755 1742 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1756 1743
|
|
|
1757 1744 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomKeys</span><span class="s">(</span><span class="q">'Br'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1758 1745 <span class="s">}</span>
|
|
|
1759 1746
|
|
|
1760 1747 <span class="c"># Generate key 47 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1761 1748 <span class="c"># presence in a molecule.</span>
|
|
|
1762 1749 <span class="c">#</span>
|
|
|
1763 1750 <span class="c"># Key 47 description: SAN</span>
|
|
|
1764 1751 <span class="c">#</span>
|
|
|
1765 <a name="_Generate166KeySetKey47-"></a>1752 <span class="k">sub </span><span class="m">_Generate166KeySetKey47</span> <span class="s">{</span>
|
|
|
1766 1753 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1767 1754 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1768 1755
|
|
|
1769 1756 <span class="i">$CentralAtomSymbol</span> = <span class="q">'A'</span><span class="sc">;</span>
|
|
|
1770 1757 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'S'</span><span class="cm">,</span> <span class="q">'N'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1771 1758 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1772 1759
|
|
|
1773 1760 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1774 1761 <span class="s">}</span>
|
|
|
1775 1762
|
|
|
1776 1763 <span class="c"># Generate key 48 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1777 1764 <span class="c"># presence in a molecule.</span>
|
|
|
1778 1765 <span class="c">#</span>
|
|
|
1779 1766 <span class="c"># Key 48 description: OQ(O)O</span>
|
|
|
1780 1767 <span class="c">#</span>
|
|
|
1781 <a name="_Generate166KeySetKey48-"></a>1768 <span class="k">sub </span><span class="m">_Generate166KeySetKey48</span> <span class="s">{</span>
|
|
|
1782 1769 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1783 1770 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1784 1771
|
|
|
1785 1772 <span class="i">$CentralAtomSymbol</span> = <span class="q">'Q'</span><span class="sc">;</span>
|
|
|
1786 1773 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'O'</span><span class="cm">,</span> <span class="q">'O'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1787 1774 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1788 1775
|
|
|
1789 1776 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1790 1777 <span class="s">}</span>
|
|
|
1791 1778
|
|
|
1792 1779 <span class="c"># Generate key 49 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1793 1780 <span class="c"># presence in a molecule.</span>
|
|
|
1794 1781 <span class="c">#</span>
|
|
|
1795 1782 <span class="c"># Key 49 description: CHARGE</span>
|
|
|
1796 1783 <span class="c">#</span>
|
|
|
1797 <a name="_Generate166KeySetKey49-"></a>1784 <span class="k">sub </span><span class="m">_Generate166KeySetKey49</span> <span class="s">{</span>
|
|
|
1798 1785 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1799 1786 <span class="k">my</span><span class="s">(</span><span class="i">$Molecule</span><span class="cm">,</span> <span class="i">$KeyValue</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1800 1787
|
|
|
1801 1788 <span class="i">$Molecule</span> = <span class="i">$This</span><span class="i">->GetMolecule</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1802 1789 <span class="i">$KeyValue</span> = <span class="i">$Molecule</span><span class="i">->GetFormalCharge</span><span class="s">(</span><span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span>
|
|
|
1803 1790
|
|
|
1804 1791 <span class="k">return</span> <span class="i">$KeyValue</span><span class="sc">;</span>
|
|
|
1805 1792 <span class="s">}</span>
|
|
|
1806 1793
|
|
|
1807 1794 <span class="c"># Generate key 50 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1808 1795 <span class="c"># presence in a molecule.</span>
|
|
|
1809 1796 <span class="c">#</span>
|
|
|
1810 1797 <span class="c"># Key 50 description: C=C(C)C</span>
|
|
|
1811 1798 <span class="c">#</span>
|
|
|
1812 <a name="_Generate166KeySetKey50-"></a>1799 <span class="k">sub </span><span class="m">_Generate166KeySetKey50</span> <span class="s">{</span>
|
|
|
1813 1800 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1814 1801 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1815 1802
|
|
|
1816 1803 <span class="i">$CentralAtomSymbol</span> = <span class="q">'C'</span><span class="sc">;</span>
|
|
|
1817 1804 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'C'</span><span class="cm">,</span> <span class="q">'C'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1818 1805 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="q">'='</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1819 1806
|
|
|
1820 1807 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1821 1808 <span class="s">}</span>
|
|
|
1822 1809
|
|
|
1823 1810 <span class="c"># Generate key 51 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1824 1811 <span class="c"># presence in a molecule.</span>
|
|
|
1825 1812 <span class="c">#</span>
|
|
|
1826 1813 <span class="c"># Key 51 description: CSO</span>
|
|
|
1827 1814 <span class="c">#</span>
|
|
|
1828 <a name="_Generate166KeySetKey51-"></a>1815 <span class="k">sub </span><span class="m">_Generate166KeySetKey51</span> <span class="s">{</span>
|
|
|
1829 1816 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1830 1817 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1831 1818
|
|
|
1832 1819 <span class="i">$CentralAtomSymbol</span> = <span class="q">'S'</span><span class="sc">;</span>
|
|
|
1833 1820 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'O'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1834 1821 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1835 1822
|
|
|
1836 1823 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1837 1824 <span class="s">}</span>
|
|
|
1838 1825
|
|
|
1839 1826 <span class="c"># Generate key 52 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1840 1827 <span class="c"># presence in a molecule.</span>
|
|
|
1841 1828 <span class="c">#</span>
|
|
|
1842 1829 <span class="c"># Key 52 description: NN</span>
|
|
|
1843 1830 <span class="c">#</span>
|
|
|
1844 <a name="_Generate166KeySetKey52-"></a>1831 <span class="k">sub </span><span class="m">_Generate166KeySetKey52</span> <span class="s">{</span>
|
|
|
1845 1832 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1846 1833
|
|
|
1847 1834 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'N'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1848 1835 <span class="s">}</span>
|
|
|
1849 1836
|
|
|
1850 1837 <span class="c"># Generate key 53 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1851 1838 <span class="c"># presence in a molecule.</span>
|
|
|
1852 1839 <span class="c">#</span>
|
|
|
1853 1840 <span class="c"># Key 53 description: QHAAAQH</span>
|
|
|
1854 1841 <span class="c">#</span>
|
|
|
1855 <a name="_Generate166KeySetKey53-"></a>1842 <span class="k">sub </span><span class="m">_Generate166KeySetKey53</span> <span class="s">{</span>
|
|
|
1856 1843 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1857 1844 <span class="k">my</span><span class="s">(</span><span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> <span class="i">@CentralAtomsBondSymbols</span><span class="cm">,</span> <span class="i">@CentralAtomsMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1858 1845
|
|
|
1859 1846 <span class="i">@CentralAtomsSymbols</span> = <span class="s">(</span><span class="q">'Q'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'Q'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1860 1847 <span class="i">@CentralAtomsBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1861 1848 <span class="i">@CentralAtomsMinHydrogenCount</span> = <span class="s">(</span><span class="n">1</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="n">1</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1862 1849
|
|
|
1863 1850 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectExtendedAtomNeighborhoodKeys</span><span class="s">(</span>\<span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> \<span class="i">@CentralAtomsBondSymbols</span><span class="cm">,</span> \<span class="i">@CentralAtomsMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1864 1851 <span class="s">}</span>
|
|
|
1865 1852
|
|
|
1866 1853 <span class="c"># Generate key 54 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1867 1854 <span class="c"># presence in a molecule.</span>
|
|
|
1868 1855 <span class="c">#</span>
|
|
|
1869 1856 <span class="c"># Key 54 description: QHAAQH</span>
|
|
|
1870 1857 <span class="c">#</span>
|
|
|
1871 <a name="_Generate166KeySetKey54-"></a>1858 <span class="k">sub </span><span class="m">_Generate166KeySetKey54</span> <span class="s">{</span>
|
|
|
1872 1859 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1873 1860 <span class="k">my</span><span class="s">(</span><span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> <span class="i">@CentralAtomsBondSymbols</span><span class="cm">,</span> <span class="i">@CentralAtomsMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1874 1861
|
|
|
1875 1862 <span class="i">@CentralAtomsSymbols</span> = <span class="s">(</span><span class="q">'Q'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'Q'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1876 1863 <span class="i">@CentralAtomsBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1877 1864 <span class="i">@CentralAtomsMinHydrogenCount</span> = <span class="s">(</span><span class="n">1</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="n">1</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1878 1865
|
|
|
1879 1866 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectExtendedAtomNeighborhoodKeys</span><span class="s">(</span>\<span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> \<span class="i">@CentralAtomsBondSymbols</span><span class="cm">,</span> \<span class="i">@CentralAtomsMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1880 1867 <span class="s">}</span>
|
|
|
1881 1868
|
|
|
1882 1869 <span class="c"># Generate key 55 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1883 1870 <span class="c"># presence in a molecule.</span>
|
|
|
1884 1871 <span class="c">#</span>
|
|
|
1885 1872 <span class="c"># Key 55 description: OSO</span>
|
|
|
1886 1873 <span class="c">#</span>
|
|
|
1887 <a name="_Generate166KeySetKey55-"></a>1874 <span class="k">sub </span><span class="m">_Generate166KeySetKey55</span> <span class="s">{</span>
|
|
|
1888 1875 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1889 1876 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1890 1877
|
|
|
1891 1878 <span class="i">$CentralAtomSymbol</span> = <span class="q">'S'</span><span class="sc">;</span>
|
|
|
1892 1879 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'O'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1893 1880 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1894 1881
|
|
|
1895 1882 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1896 1883 <span class="s">}</span>
|
|
|
1897 1884
|
|
|
1898 1885 <span class="c"># Generate key 56 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1899 1886 <span class="c"># presence in a molecule.</span>
|
|
|
1900 1887 <span class="c">#</span>
|
|
|
1901 1888 <span class="c"># Key 56 description: ON(O)C</span>
|
|
|
1902 1889 <span class="c">#</span>
|
|
|
1903 <a name="_Generate166KeySetKey56-"></a>1890 <span class="k">sub </span><span class="m">_Generate166KeySetKey56</span> <span class="s">{</span>
|
|
|
1904 1891 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1905 1892 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1906 1893
|
|
|
1907 1894 <span class="i">$CentralAtomSymbol</span> = <span class="q">'N'</span><span class="sc">;</span>
|
|
|
1908 1895 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'O'</span><span class="cm">,</span> <span class="q">'C'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1909 1896 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1910 1897
|
|
|
1911 1898 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1912 1899 <span class="s">}</span>
|
|
|
1913 1900
|
|
|
1914 1901 <span class="c"># Generate key 57 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1915 1902 <span class="c"># presence in a molecule.</span>
|
|
|
1916 1903 <span class="c">#</span>
|
|
|
1917 1904 <span class="c"># Key 57 description: O HETEROCYCLE</span>
|
|
|
1918 1905 <span class="c">#</span>
|
|
|
1919 <a name="_Generate166KeySetKey57-"></a>1906 <span class="k">sub </span><span class="m">_Generate166KeySetKey57</span> <span class="s">{</span>
|
|
|
1920 1907 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1921 1908 <span class="k">my</span><span class="s">(</span><span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$IsInRing</span><span class="s">)</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="n">1</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1922 1909
|
|
|
1923 1910 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomKeys</span><span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$IsInRing</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1924 1911 <span class="s">}</span>
|
|
|
1925 1912
|
|
|
1926 1913 <span class="c"># Generate key 58 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1927 1914 <span class="c"># presence in a molecule.</span>
|
|
|
1928 1915 <span class="c">#</span>
|
|
|
1929 1916 <span class="c"># Key 58 description: QSQ</span>
|
|
|
1930 1917 <span class="c">#</span>
|
|
|
1931 <a name="_Generate166KeySetKey58-"></a>1918 <span class="k">sub </span><span class="m">_Generate166KeySetKey58</span> <span class="s">{</span>
|
|
|
1932 1919 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1933 1920 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1934 1921
|
|
|
1935 1922 <span class="i">$CentralAtomSymbol</span> = <span class="q">'S'</span><span class="sc">;</span>
|
|
|
1936 1923 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'Q'</span><span class="cm">,</span> <span class="q">'Q'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1937 1924 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1938 1925
|
|
|
1939 1926 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1940 1927 <span class="s">}</span>
|
|
|
1941 1928
|
|
|
1942 1929 <span class="c"># Generate key 59 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1943 1930 <span class="c"># presence in a molecule.</span>
|
|
|
1944 1931 <span class="c">#</span>
|
|
|
1945 1932 <span class="c"># Key 59 description: Snot%A%A</span>
|
|
|
1946 1933 <span class="c">#</span>
|
|
|
1947 <a name="_Generate166KeySetKey59-"></a>1934 <span class="k">sub </span><span class="m">_Generate166KeySetKey59</span> <span class="s">{</span>
|
|
|
1948 1935 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1949 1936 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1950 1937
|
|
|
1951 1938 <span class="i">$CentralAtomSymbol</span> = <span class="q">'A'</span><span class="sc">;</span>
|
|
|
1952 1939 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'S'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1953 1940 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="q">'not%'</span><span class="cm">,</span> <span class="q">'%'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1954 1941
|
|
|
1955 1942 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1956 1943 <span class="s">}</span>
|
|
|
1957 1944
|
|
|
1958 1945 <span class="c"># Generate key 60 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1959 1946 <span class="c"># presence in a molecule.</span>
|
|
|
1960 1947 <span class="c">#</span>
|
|
|
1961 1948 <span class="c"># Key 60 description: S=O</span>
|
|
|
1962 1949 <span class="c">#</span>
|
|
|
1963 <a name="_Generate166KeySetKey60-"></a>1950 <span class="k">sub </span><span class="m">_Generate166KeySetKey60</span> <span class="s">{</span>
|
|
|
1964 1951 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1965 1952 <span class="k">my</span><span class="s">(</span><span class="i">$BondOrder</span><span class="s">)</span> = <span class="n">2</span><span class="sc">;</span>
|
|
|
1966 1953
|
|
|
1967 1954 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'S'</span><span class="cm">,</span> <span class="q">'O'</span><span class="cm">,</span> <span class="i">$BondOrder</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1968 1955 <span class="s">}</span>
|
|
|
1969 1956
|
|
|
1970 1957 <span class="c"># Generate key 61 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1971 1958 <span class="c"># presence in a molecule.</span>
|
|
|
1972 1959 <span class="c">#</span>
|
|
|
1973 1960 <span class="c"># Key 61 description: AS(A)A</span>
|
|
|
1974 1961 <span class="c">#</span>
|
|
|
1975 <a name="_Generate166KeySetKey61-"></a>1962 <span class="k">sub </span><span class="m">_Generate166KeySetKey61</span> <span class="s">{</span>
|
|
|
1976 1963 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1977 1964 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1978 1965
|
|
|
1979 1966 <span class="i">$CentralAtomSymbol</span> = <span class="q">'S'</span><span class="sc">;</span>
|
|
|
1980 1967 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1981 1968 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1982 1969
|
|
|
1983 1970 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1984 1971 <span class="s">}</span>
|
|
|
1985 1972
|
|
|
1986 1973 <span class="c"># Generate key 62 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
1987 1974 <span class="c"># presence in a molecule.</span>
|
|
|
1988 1975 <span class="c">#</span>
|
|
|
1989 1976 <span class="c"># Key 62 description: A$A!A$A</span>
|
|
|
1990 1977 <span class="c">#</span>
|
|
|
1991 <a name="_Generate166KeySetKey62-"></a>1978 <span class="k">sub </span><span class="m">_Generate166KeySetKey62</span> <span class="s">{</span>
|
|
|
1992 1979 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
1993 1980 <span class="k">my</span><span class="s">(</span><span class="i">$BondAtomSymbol1</span><span class="cm">,</span> <span class="i">$BondAtomSymbol2</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomsSymbols</span><span class="cm">,</span> <span class="i">@NbrAtomsBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1994 1981
|
|
|
1995 1982 <span class="s">(</span><span class="i">$BondAtomSymbol1</span><span class="cm">,</span> <span class="i">$BondAtomSymbol2</span><span class="s">)</span> = <span class="s">(</span><span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1996 1983 <span class="i">$BondSymbol</span> = <span class="q">'!'</span><span class="sc">;</span>
|
|
|
1997 1984
|
|
|
1998 1985 <span class="i">@NbrAtomsSymbols</span> = <span class="s">(</span><span class="s">[</span><span class="q">'A'</span><span class="s">]</span><span class="cm">,</span> <span class="s">[</span><span class="q">'A'</span><span class="s">]</span><span class="s">)</span><span class="sc">;</span>
|
|
|
1999 1986 <span class="i">@NbrAtomsBondSymbols</span> = <span class="s">(</span><span class="s">[</span><span class="q">'$'</span><span class="s">]</span><span class="cm">,</span> <span class="s">[</span><span class="q">'$'</span><span class="s">]</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2000 1987 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondNeighborhoodKeys</span><span class="s">(</span><span class="i">$BondAtomSymbol1</span><span class="cm">,</span> <span class="i">$BondAtomSymbol2</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomsSymbols</span><span class="cm">,</span> \<span class="i">@NbrAtomsBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2001 1988 <span class="s">}</span>
|
|
|
2002 1989
|
|
|
2003 1990 <span class="c"># Generate key 63 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2004 1991 <span class="c"># presence in a molecule.</span>
|
|
|
2005 1992 <span class="c">#</span>
|
|
|
2006 1993 <span class="c"># Key 63 description: N=O</span>
|
|
|
2007 1994 <span class="c">#</span>
|
|
|
2008 <a name="_Generate166KeySetKey63-"></a>1995 <span class="k">sub </span><span class="m">_Generate166KeySetKey63</span> <span class="s">{</span>
|
|
|
2009 1996 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2010 1997 <span class="k">my</span><span class="s">(</span><span class="i">$BondOrder</span><span class="s">)</span> = <span class="n">2</span><span class="sc">;</span>
|
|
|
2011 1998
|
|
|
2012 1999 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'O'</span><span class="cm">,</span> <span class="i">$BondOrder</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2013 2000 <span class="s">}</span>
|
|
|
2014 2001
|
|
|
2015 2002 <span class="c"># Generate key 64 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2016 2003 <span class="c"># presence in a molecule.</span>
|
|
|
2017 2004 <span class="c">#</span>
|
|
|
2018 2005 <span class="c"># Key 64 description: A$A!S</span>
|
|
|
2019 2006 <span class="c">#</span>
|
|
|
2020 <a name="_Generate166KeySetKey64-"></a>2007 <span class="k">sub </span><span class="m">_Generate166KeySetKey64</span> <span class="s">{</span>
|
|
|
2021 2008 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2022 2009 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2023 2010
|
|
|
2024 2011 <span class="i">$CentralAtomSymbol</span> = <span class="q">'A'</span><span class="sc">;</span>
|
|
|
2025 2012 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'A'</span><span class="cm">,</span> <span class="q">'S'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2026 2013 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="q">'$'</span><span class="cm">,</span> <span class="q">'!'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2027 2014
|
|
|
2028 2015 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2029 2016 <span class="s">}</span>
|
|
|
2030 2017
|
|
|
2031 2018 <span class="c"># Generate key 65 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2032 2019 <span class="c"># presence in a molecule.</span>
|
|
|
2033 2020 <span class="c">#</span>
|
|
|
2034 2021 <span class="c"># Key 65 description: C%N</span>
|
|
|
2035 2022 <span class="c">#</span>
|
|
|
2036 <a name="_Generate166KeySetKey65-"></a>2023 <span class="k">sub </span><span class="m">_Generate166KeySetKey65</span> <span class="s">{</span>
|
|
|
2037 2024 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2038 2025 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'%'</span><span class="sc">;</span>
|
|
|
2039 2026
|
|
|
2040 2027 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'N'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2041 2028 <span class="s">}</span>
|
|
|
2042 2029
|
|
|
2043 2030 <span class="c"># Generate key 66 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2044 2031 <span class="c"># presence in a molecule.</span>
|
|
|
2045 2032 <span class="c">#</span>
|
|
|
2046 2033 <span class="c"># Key 66 description: CC(C)(C)A</span>
|
|
|
2047 2034 <span class="c">#</span>
|
|
|
2048 <a name="_Generate166KeySetKey66-"></a>2035 <span class="k">sub </span><span class="m">_Generate166KeySetKey66</span> <span class="s">{</span>
|
|
|
2049 2036 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2050 2037 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2051 2038
|
|
|
2052 2039 <span class="i">$CentralAtomSymbol</span> = <span class="q">'C'</span><span class="sc">;</span>
|
|
|
2053 2040 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'C'</span><span class="cm">,</span> <span class="q">'C'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2054 2041 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2055 2042
|
|
|
2056 2043 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2057 2044 <span class="s">}</span>
|
|
|
2058 2045
|
|
|
2059 2046 <span class="c"># Generate key 67 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2060 2047 <span class="c"># presence in a molecule.</span>
|
|
|
2061 2048 <span class="c">#</span>
|
|
|
2062 2049 <span class="c"># Key 67 description: QS</span>
|
|
|
2063 2050 <span class="c">#</span>
|
|
|
2064 <a name="_Generate166KeySetKey67-"></a>2051 <span class="k">sub </span><span class="m">_Generate166KeySetKey67</span> <span class="s">{</span>
|
|
|
2065 2052 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2066 2053
|
|
|
2067 2054 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Q'</span><span class="cm">,</span> <span class="q">'S'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2068 2055 <span class="s">}</span>
|
|
|
2069 2056
|
|
|
2070 2057 <span class="c"># Generate key 68 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2071 2058 <span class="c"># presence in a molecule.</span>
|
|
|
2072 2059 <span class="c">#</span>
|
|
|
2073 2060 <span class="c"># Key 68 description: QHQH (&...)</span>
|
|
|
2074 2061 <span class="c">#</span>
|
|
|
2075 <a name="_Generate166KeySetKey68-"></a>2062 <span class="k">sub </span><span class="m">_Generate166KeySetKey68</span> <span class="s">{</span>
|
|
|
2076 2063 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2077 2064 <span class="k">my</span><span class="s">(</span><span class="i">$AtomSymbol1</span><span class="cm">,</span> <span class="i">$AtomSymbol2</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span> = <span class="s">(</span><span class="q">'Q'</span><span class="cm">,</span> <span class="q">'Q'</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2078 2065 <span class="k">my</span><span class="s">(</span><span class="i">$MinKeyCount</span><span class="s">)</span> = <span class="k">undef</span><span class="sc">;</span>
|
|
|
2079 2066 <span class="k">my</span><span class="s">(</span><span class="i">$Atom1MinHydrogenCount</span><span class="cm">,</span> <span class="i">$Atom2MinHydrogenCount</span><span class="s">)</span> = <span class="s">(</span><span class="n">1</span><span class="cm">,</span> <span class="n">1</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2080 2067
|
|
|
2081 2068 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="i">$AtomSymbol1</span><span class="cm">,</span> <span class="i">$AtomSymbol2</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$Atom1MinHydrogenCount</span><span class="cm">,</span> <span class="i">$Atom2MinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2082 2069 <span class="s">}</span>
|
|
|
2083 2070
|
|
|
2084 2071 <span class="c"># Generate key 69 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2085 2072 <span class="c"># presence in a molecule.</span>
|
|
|
2086 2073 <span class="c">#</span>
|
|
|
2087 2074 <span class="c"># Key 69 description: QQH</span>
|
|
|
2088 2075 <span class="c">#</span>
|
|
|
2089 <a name="_Generate166KeySetKey69-"></a>2076 <span class="k">sub </span><span class="m">_Generate166KeySetKey69</span> <span class="s">{</span>
|
|
|
2090 2077 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2091 2078 <span class="k">my</span><span class="s">(</span><span class="i">$AtomSymbol1</span><span class="cm">,</span> <span class="i">$AtomSymbol2</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span> = <span class="s">(</span><span class="q">'Q'</span><span class="cm">,</span> <span class="q">'Q'</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2092 2079 <span class="k">my</span><span class="s">(</span><span class="i">$MinKeyCount</span><span class="s">)</span> = <span class="k">undef</span><span class="sc">;</span>
|
|
|
2093 2080 <span class="k">my</span><span class="s">(</span><span class="i">$Atom1MinHydrogenCount</span><span class="cm">,</span> <span class="i">$Atom2MinHydrogenCount</span><span class="s">)</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="n">1</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2094 2081
|
|
|
2095 2082 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="i">$AtomSymbol1</span><span class="cm">,</span> <span class="i">$AtomSymbol2</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$Atom1MinHydrogenCount</span><span class="cm">,</span> <span class="i">$Atom2MinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2096 2083 <span class="s">}</span>
|
|
|
2097 2084
|
|
|
2098 2085 <span class="c"># Generate key 70 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2099 2086 <span class="c"># presence in a molecule.</span>
|
|
|
2100 2087 <span class="c">#</span>
|
|
|
2101 2088 <span class="c"># Key 70 description: QNQ</span>
|
|
|
2102 2089 <span class="c">#</span>
|
|
|
2103 <a name="_Generate166KeySetKey70-"></a>2090 <span class="k">sub </span><span class="m">_Generate166KeySetKey70</span> <span class="s">{</span>
|
|
|
2104 2091 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2105 2092 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2106 2093
|
|
|
2107 2094 <span class="i">$CentralAtomSymbol</span> = <span class="q">'N'</span><span class="sc">;</span>
|
|
|
2108 2095 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'Q'</span><span class="cm">,</span> <span class="q">'Q'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2109 2096 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2110 2097
|
|
|
2111 2098 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2112 2099 <span class="s">}</span>
|
|
|
2113 2100
|
|
|
2114 2101 <span class="c"># Generate key 71 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2115 2102 <span class="c"># presence in a molecule.</span>
|
|
|
2116 2103 <span class="c">#</span>
|
|
|
2117 2104 <span class="c"># Key 71 description: NO</span>
|
|
|
2118 2105 <span class="c">#</span>
|
|
|
2119 <a name="_Generate166KeySetKey71-"></a>2106 <span class="k">sub </span><span class="m">_Generate166KeySetKey71</span> <span class="s">{</span>
|
|
|
2120 2107 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2121 2108
|
|
|
2122 2109 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'O'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2123 2110 <span class="s">}</span>
|
|
|
2124 2111
|
|
|
2125 2112 <span class="c"># Generate key 72 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2126 2113 <span class="c"># presence in a molecule.</span>
|
|
|
2127 2114 <span class="c">#</span>
|
|
|
2128 2115 <span class="c"># Key 72 description: OAAO</span>
|
|
|
2129 2116 <span class="c">#</span>
|
|
|
2130 <a name="_Generate166KeySetKey72-"></a>2117 <span class="k">sub </span><span class="m">_Generate166KeySetKey72</span> <span class="s">{</span>
|
|
|
2131 2118 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2132 2119 <span class="k">my</span><span class="s">(</span><span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> <span class="i">@CentralAtomsBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2133 2120
|
|
|
2134 2121 <span class="i">@CentralAtomsSymbols</span> = <span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'O'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2135 2122 <span class="i">@CentralAtomsBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2136 2123
|
|
|
2137 2124 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectExtendedAtomNeighborhoodKeys</span><span class="s">(</span>\<span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> \<span class="i">@CentralAtomsBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2138 2125 <span class="s">}</span>
|
|
|
2139 2126
|
|
|
2140 2127 <span class="c"># Generate key 73 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2141 2128 <span class="c"># presence in a molecule.</span>
|
|
|
2142 2129 <span class="c">#</span>
|
|
|
2143 2130 <span class="c"># Key 73 description: S=A</span>
|
|
|
2144 2131 <span class="c">#</span>
|
|
|
2145 <a name="_Generate166KeySetKey73-"></a>2132 <span class="k">sub </span><span class="m">_Generate166KeySetKey73</span> <span class="s">{</span>
|
|
|
2146 2133 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2147 2134 <span class="k">my</span><span class="s">(</span><span class="i">$BondOrder</span><span class="s">)</span> = <span class="n">2</span><span class="sc">;</span>
|
|
|
2148 2135
|
|
|
2149 2136 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'S'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="i">$BondOrder</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2150 2137 <span class="s">}</span>
|
|
|
2151 2138
|
|
|
2152 2139 <span class="c"># Generate key 74 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2153 2140 <span class="c"># presence in a molecule.</span>
|
|
|
2154 2141 <span class="c">#</span>
|
|
|
2155 2142 <span class="c"># Key 74 description: CH3ACH3</span>
|
|
|
2156 2143 <span class="c">#</span>
|
|
|
2157 <a name="_Generate166KeySetKey74-"></a>2144 <span class="k">sub </span><span class="m">_Generate166KeySetKey74</span> <span class="s">{</span>
|
|
|
2158 2145 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2159 2146 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">$CentralAtomMinHydrogenCount</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="cm">,</span> <span class="i">@NbrAtomMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2160 2147
|
|
|
2161 2148 <span class="i">$CentralAtomSymbol</span> = <span class="q">'A'</span><span class="sc">;</span>
|
|
|
2162 2149 <span class="i">$CentralAtomMinHydrogenCount</span> = <span class="k">undef</span><span class="sc">;</span>
|
|
|
2163 2150
|
|
|
2164 2151 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'C'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2165 2152 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2166 2153 <span class="i">@NbrAtomMinHydrogenCount</span> = <span class="s">(</span><span class="n">3</span><span class="cm">,</span> <span class="n">3</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2167 2154
|
|
|
2168 2155 <span class="i">$MinKeyCount</span> = <span class="k">undef</span><span class="sc">;</span>
|
|
|
2169 2156
|
|
|
2170 2157 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$CentralAtomMinHydrogenCount</span><span class="cm">,</span> \<span class="i">@NbrAtomMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2171 2158 <span class="s">}</span>
|
|
|
2172 2159
|
|
|
2173 2160 <span class="c"># Generate key 75 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2174 2161 <span class="c"># presence in a molecule.</span>
|
|
|
2175 2162 <span class="c">#</span>
|
|
|
2176 2163 <span class="c"># Key 75 description: A!N$A</span>
|
|
|
2177 2164 <span class="c">#</span>
|
|
|
2178 <a name="_Generate166KeySetKey75-"></a>2165 <span class="k">sub </span><span class="m">_Generate166KeySetKey75</span> <span class="s">{</span>
|
|
|
2179 2166 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2180 2167 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2181 2168
|
|
|
2182 2169 <span class="i">$CentralAtomSymbol</span> = <span class="q">'N'</span><span class="sc">;</span>
|
|
|
2183 2170 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2184 2171 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="q">'!'</span><span class="cm">,</span> <span class="q">'$'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2185 2172
|
|
|
2186 2173 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2187 2174 <span class="s">}</span>
|
|
|
2188 2175
|
|
|
2189 2176 <span class="c"># Generate key 76 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2190 2177 <span class="c"># presence in a molecule.</span>
|
|
|
2191 2178 <span class="c">#</span>
|
|
|
2192 2179 <span class="c"># Key 76 description: C=C(A)A</span>
|
|
|
2193 2180 <span class="c">#</span>
|
|
|
2194 <a name="_Generate166KeySetKey76-"></a>2181 <span class="k">sub </span><span class="m">_Generate166KeySetKey76</span> <span class="s">{</span>
|
|
|
2195 2182 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2196 2183 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2197 2184
|
|
|
2198 2185 <span class="i">$CentralAtomSymbol</span> = <span class="q">'C'</span><span class="sc">;</span>
|
|
|
2199 2186 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2200 2187 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="q">'='</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2201 2188
|
|
|
2202 2189 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2203 2190 <span class="s">}</span>
|
|
|
2204 2191
|
|
|
2205 2192 <span class="c"># Generate key 77 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2206 2193 <span class="c"># presence in a molecule.</span>
|
|
|
2207 2194 <span class="c">#</span>
|
|
|
2208 2195 <span class="c"># Key 77 description: NAN</span>
|
|
|
2209 2196 <span class="c">#</span>
|
|
|
2210 <a name="_Generate166KeySetKey77-"></a>2197 <span class="k">sub </span><span class="m">_Generate166KeySetKey77</span> <span class="s">{</span>
|
|
|
2211 2198 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2212 2199 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2213 2200
|
|
|
2214 2201 <span class="i">$CentralAtomSymbol</span> = <span class="q">'A'</span><span class="sc">;</span>
|
|
|
2215 2202 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'N'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2216 2203 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2217 2204
|
|
|
2218 2205 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2219 2206 <span class="s">}</span>
|
|
|
2220 2207
|
|
|
2221 2208 <span class="c"># Generate key 78 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2222 2209 <span class="c"># presence in a molecule.</span>
|
|
|
2223 2210 <span class="c">#</span>
|
|
|
2224 2211 <span class="c"># Key 78 description: C=N</span>
|
|
|
2225 2212 <span class="c">#</span>
|
|
|
2226 <a name="_Generate166KeySetKey78-"></a>2213 <span class="k">sub </span><span class="m">_Generate166KeySetKey78</span> <span class="s">{</span>
|
|
|
2227 2214 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2228 2215 <span class="k">my</span><span class="s">(</span><span class="i">$BondOrder</span><span class="s">)</span> = <span class="n">2</span><span class="sc">;</span>
|
|
|
2229 2216
|
|
|
2230 2217 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'N'</span><span class="cm">,</span> <span class="i">$BondOrder</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2231 2218 <span class="s">}</span>
|
|
|
2232 2219
|
|
|
2233 2220 <span class="c"># Generate key 79 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2234 2221 <span class="c"># presence in a molecule.</span>
|
|
|
2235 2222 <span class="c">#</span>
|
|
|
2236 2223 <span class="c"># Key 79 description: NAAN</span>
|
|
|
2237 2224 <span class="c">#</span>
|
|
|
2238 <a name="_Generate166KeySetKey79-"></a>2225 <span class="k">sub </span><span class="m">_Generate166KeySetKey79</span> <span class="s">{</span>
|
|
|
2239 2226 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2240 2227 <span class="k">my</span><span class="s">(</span><span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> <span class="i">@CentralAtomsBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2241 2228
|
|
|
2242 2229 <span class="i">@CentralAtomsSymbols</span> = <span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'N'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2243 2230 <span class="i">@CentralAtomsBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2244 2231
|
|
|
2245 2232 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectExtendedAtomNeighborhoodKeys</span><span class="s">(</span>\<span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> \<span class="i">@CentralAtomsBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2246 2233 <span class="s">}</span>
|
|
|
2247 2234
|
|
|
2248 2235 <span class="c"># Generate key 80 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2249 2236 <span class="c"># presence in a molecule.</span>
|
|
|
2250 2237 <span class="c">#</span>
|
|
|
2251 2238 <span class="c"># Key 80 description: NAAAN</span>
|
|
|
2252 2239 <span class="c">#</span>
|
|
|
2253 <a name="_Generate166KeySetKey80-"></a>2240 <span class="k">sub </span><span class="m">_Generate166KeySetKey80</span> <span class="s">{</span>
|
|
|
2254 2241 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2255 2242 <span class="k">my</span><span class="s">(</span><span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> <span class="i">@CentralAtomsBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2256 2243
|
|
|
2257 2244 <span class="i">@CentralAtomsSymbols</span> = <span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'N'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2258 2245 <span class="i">@CentralAtomsBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2259 2246
|
|
|
2260 2247 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectExtendedAtomNeighborhoodKeys</span><span class="s">(</span>\<span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> \<span class="i">@CentralAtomsBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2261 2248 <span class="s">}</span>
|
|
|
2262 2249
|
|
|
2263 2250 <span class="c"># Generate key 81 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2264 2251 <span class="c"># presence in a molecule.</span>
|
|
|
2265 2252 <span class="c">#</span>
|
|
|
2266 2253 <span class="c"># Key 81 description: SA(A)A</span>
|
|
|
2267 2254 <span class="c">#</span>
|
|
|
2268 <a name="_Generate166KeySetKey81-"></a>2255 <span class="k">sub </span><span class="m">_Generate166KeySetKey81</span> <span class="s">{</span>
|
|
|
2269 2256 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2270 2257 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2271 2258
|
|
|
2272 2259 <span class="i">$CentralAtomSymbol</span> = <span class="q">'A'</span><span class="sc">;</span>
|
|
|
2273 2260 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'S'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2274 2261 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2275 2262
|
|
|
2276 2263 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2277 2264 <span class="s">}</span>
|
|
|
2278 2265
|
|
|
2279 2266 <span class="c"># Generate key 82 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2280 2267 <span class="c"># presence in a molecule.</span>
|
|
|
2281 2268 <span class="c">#</span>
|
|
|
2282 2269 <span class="c"># Key 82 description: ACH2QH</span>
|
|
|
2283 2270 <span class="c">#</span>
|
|
|
2284 <a name="_Generate166KeySetKey82-"></a>2271 <span class="k">sub </span><span class="m">_Generate166KeySetKey82</span> <span class="s">{</span>
|
|
|
2285 2272 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2286 2273 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">$CentralAtomMinHydrogenCount</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="cm">,</span> <span class="i">@NbrAtomMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2287 2274
|
|
|
2288 2275 <span class="i">$CentralAtomSymbol</span> = <span class="q">'C'</span><span class="sc">;</span>
|
|
|
2289 2276 <span class="i">$CentralAtomMinHydrogenCount</span> = <span class="n">2</span><span class="sc">;</span>
|
|
|
2290 2277
|
|
|
2291 2278 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'A'</span><span class="cm">,</span> <span class="q">'Q'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2292 2279 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2293 2280 <span class="i">@NbrAtomMinHydrogenCount</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="n">1</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2294 2281
|
|
|
2295 2282 <span class="i">$MinKeyCount</span> = <span class="k">undef</span><span class="sc">;</span>
|
|
|
2296 2283
|
|
|
2297 2284 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$CentralAtomMinHydrogenCount</span><span class="cm">,</span> \<span class="i">@NbrAtomMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2298 2285 <span class="s">}</span>
|
|
|
2299 2286
|
|
|
2300 2287 <span class="c"># Generate key 83 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2301 2288 <span class="c"># presence in a molecule.</span>
|
|
|
2302 2289 <span class="c">#</span>
|
|
|
2303 2290 <span class="c"># Key 83 description: QAAAA@1</span>
|
|
|
2304 2291 <span class="c">#</span>
|
|
|
2305 <a name="_Generate166KeySetKey83-"></a>2292 <span class="k">sub </span><span class="m">_Generate166KeySetKey83</span> <span class="s">{</span>
|
|
|
2306 2293 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2307 2294 <span class="k">my</span><span class="s">(</span><span class="i">$Atom</span><span class="cm">,</span> <span class="i">$KeyValue</span><span class="cm">,</span> <span class="i">$RingSize</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2308 2295
|
|
|
2309 2296 <span class="i">$RingSize</span> = <span class="n">5</span><span class="sc">;</span>
|
|
|
2310 2297 <span class="i">$KeyValue</span> = <span class="n">0</span><span class="sc">;</span>
|
|
|
2311 2298 <span class="j">ATOM:</span> <span class="k">for</span> <span class="i">$Atom</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$This</span>->{<span class="w">Atoms</span>}}<span class="s">)</span> <span class="s">{</span>
|
|
|
2312 2299 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span><span class="i">->_IsHeteroAtom</span><span class="s">(</span><span class="i">$Atom</span><span class="s">)</span> && <span class="i">$Atom</span><span class="i">->IsInRingOfSize</span><span class="s">(</span><span class="i">$RingSize</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
2313 2300 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">KeyBits</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
2314 2301 <span class="i">$KeyValue</span> = <span class="n">1</span><span class="sc">;</span>
|
|
|
2315 2302 <span class="k">last</span> <span class="j">ATOM</span><span class="sc">;</span>
|
|
|
2316 2303 <span class="s">}</span>
|
|
|
2317 2304 <span class="i">$KeyValue</span>++<span class="sc">;</span>
|
|
|
2318 2305 <span class="s">}</span>
|
|
|
2319 2306 <span class="s">}</span>
|
|
|
2320 2307 <span class="k">return</span> <span class="i">$KeyValue</span><span class="sc">;</span>
|
|
|
2321 2308 <span class="s">}</span>
|
|
|
2322 2309
|
|
|
2323 2310 <span class="c"># Generate key 84 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2324 2311 <span class="c"># presence in a molecule.</span>
|
|
|
2325 2312 <span class="c">#</span>
|
|
|
2326 2313 <span class="c"># Key 84 description: NH2</span>
|
|
|
2327 2314 <span class="c">#</span>
|
|
|
2328 <a name="_Generate166KeySetKey84-"></a>2315 <span class="k">sub </span><span class="m">_Generate166KeySetKey84</span> <span class="s">{</span>
|
|
|
2329 2316 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2330 2317 <span class="k">my</span><span class="s">(</span><span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$IsInRing</span><span class="cm">,</span> <span class="i">$MinHydrogenCount</span><span class="s">)</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="n">2</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2331 2318
|
|
|
2332 2319 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$IsInRing</span><span class="cm">,</span> <span class="i">$MinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2333 2320 <span class="s">}</span>
|
|
|
2334 2321
|
|
|
2335 2322 <span class="c"># Generate key 85 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2336 2323 <span class="c"># presence in a molecule.</span>
|
|
|
2337 2324 <span class="c">#</span>
|
|
|
2338 2325 <span class="c"># Key 85 description: CN(C)C</span>
|
|
|
2339 2326 <span class="c">#</span>
|
|
|
2340 <a name="_Generate166KeySetKey85-"></a>2327 <span class="k">sub </span><span class="m">_Generate166KeySetKey85</span> <span class="s">{</span>
|
|
|
2341 2328 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2342 2329 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2343 2330
|
|
|
2344 2331 <span class="i">$CentralAtomSymbol</span> = <span class="q">'N'</span><span class="sc">;</span>
|
|
|
2345 2332 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'C'</span><span class="cm">,</span> <span class="q">'C'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2346 2333 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2347 2334
|
|
|
2348 2335 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2349 2336 <span class="s">}</span>
|
|
|
2350 2337
|
|
|
2351 2338 <span class="c"># Generate key 86 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2352 2339 <span class="c"># presence in a molecule.</span>
|
|
|
2353 2340 <span class="c">#</span>
|
|
|
2354 2341 <span class="c"># Key 86 description: CH2QCH2</span>
|
|
|
2355 2342 <span class="c">#</span>
|
|
|
2356 <a name="_Generate166KeySetKey86-"></a>2343 <span class="k">sub </span><span class="m">_Generate166KeySetKey86</span> <span class="s">{</span>
|
|
|
2357 2344 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2358 2345 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">$CentralAtomMinHydrogenCount</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="cm">,</span> <span class="i">@NbrAtomMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2359 2346
|
|
|
2360 2347 <span class="i">$CentralAtomSymbol</span> = <span class="q">'Q'</span><span class="sc">;</span>
|
|
|
2361 2348 <span class="i">$CentralAtomMinHydrogenCount</span> = <span class="k">undef</span><span class="sc">;</span>
|
|
|
2362 2349
|
|
|
2363 2350 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'C'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2364 2351 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2365 2352 <span class="i">@NbrAtomMinHydrogenCount</span> = <span class="s">(</span><span class="n">2</span><span class="cm">,</span> <span class="n">2</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2366 2353
|
|
|
2367 2354 <span class="i">$MinKeyCount</span> = <span class="k">undef</span><span class="sc">;</span>
|
|
|
2368 2355
|
|
|
2369 2356 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$CentralAtomMinHydrogenCount</span><span class="cm">,</span> \<span class="i">@NbrAtomMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2370 2357 <span class="s">}</span>
|
|
|
2371 2358
|
|
|
2372 2359 <span class="c"># Generate key 87 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2373 2360 <span class="c"># presence in a molecule.</span>
|
|
|
2374 2361 <span class="c">#</span>
|
|
|
2375 2362 <span class="c"># Key 87 description: X!A$A</span>
|
|
|
2376 2363 <span class="c">#</span>
|
|
|
2377 <a name="_Generate166KeySetKey87-"></a>2364 <span class="k">sub </span><span class="m">_Generate166KeySetKey87</span> <span class="s">{</span>
|
|
|
2378 2365 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2379 2366 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2380 2367
|
|
|
2381 2368 <span class="i">$CentralAtomSymbol</span> = <span class="q">'A'</span><span class="sc">;</span>
|
|
|
2382 2369 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'X'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2383 2370 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="q">'!'</span><span class="cm">,</span> <span class="q">'$'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2384 2371
|
|
|
2385 2372 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2386 2373 <span class="s">}</span>
|
|
|
2387 2374
|
|
|
2388 2375 <span class="c"># Generate key 88 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2389 2376 <span class="c"># presence in a molecule.</span>
|
|
|
2390 2377 <span class="c">#</span>
|
|
|
2391 2378 <span class="c"># Key 88 description: S</span>
|
|
|
2392 2379 <span class="c">#</span>
|
|
|
2393 <a name="_Generate166KeySetKey88-"></a>2380 <span class="k">sub </span><span class="m">_Generate166KeySetKey88</span> <span class="s">{</span>
|
|
|
2394 2381 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2395 2382
|
|
|
2396 2383 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomKeys</span><span class="s">(</span><span class="q">'S'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2397 2384 <span class="s">}</span>
|
|
|
2398 2385
|
|
|
2399 2386 <span class="c"># Generate key 89 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2400 2387 <span class="c"># presence in a molecule.</span>
|
|
|
2401 2388 <span class="c">#</span>
|
|
|
2402 2389 <span class="c"># Key 89 description: OAAAO</span>
|
|
|
2403 2390 <span class="c">#</span>
|
|
|
2404 <a name="_Generate166KeySetKey89-"></a>2391 <span class="k">sub </span><span class="m">_Generate166KeySetKey89</span> <span class="s">{</span>
|
|
|
2405 2392 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2406 2393 <span class="k">my</span><span class="s">(</span><span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> <span class="i">@CentralAtomsBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2407 2394
|
|
|
2408 2395 <span class="i">@CentralAtomsSymbols</span> = <span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'O'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2409 2396 <span class="i">@CentralAtomsBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2410 2397
|
|
|
2411 2398 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectExtendedAtomNeighborhoodKeys</span><span class="s">(</span>\<span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> \<span class="i">@CentralAtomsBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2412 2399 <span class="s">}</span>
|
|
|
2413 2400
|
|
|
2414 2401 <span class="c"># Generate key 90 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2415 2402 <span class="c"># presence in a molecule.</span>
|
|
|
2416 2403 <span class="c">#</span>
|
|
|
2417 2404 <span class="c"># Key 90 description: QHAACH2A</span>
|
|
|
2418 2405 <span class="c">#</span>
|
|
|
2419 <a name="_Generate166KeySetKey90-"></a>2406 <span class="k">sub </span><span class="m">_Generate166KeySetKey90</span> <span class="s">{</span>
|
|
|
2420 2407 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2421 2408 <span class="k">my</span><span class="s">(</span><span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> <span class="i">@CentralAtomsBondSymbols</span><span class="cm">,</span> <span class="i">@CentralAtomsMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2422 2409
|
|
|
2423 2410 <span class="i">@CentralAtomsSymbols</span> = <span class="s">(</span><span class="q">'Q'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'C'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2424 2411 <span class="i">@CentralAtomsBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2425 2412 <span class="i">@CentralAtomsMinHydrogenCount</span> = <span class="s">(</span><span class="n">1</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="n">2</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2426 2413
|
|
|
2427 2414 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectExtendedAtomNeighborhoodKeys</span><span class="s">(</span>\<span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> \<span class="i">@CentralAtomsBondSymbols</span><span class="cm">,</span> \<span class="i">@CentralAtomsMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2428 2415 <span class="s">}</span>
|
|
|
2429 2416
|
|
|
2430 2417 <span class="c"># Generate key 91 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2431 2418 <span class="c"># presence in a molecule.</span>
|
|
|
2432 2419 <span class="c">#</span>
|
|
|
2433 2420 <span class="c"># Key 91 description: QHAAACH2A</span>
|
|
|
2434 2421 <span class="c">#</span>
|
|
|
2435 <a name="_Generate166KeySetKey91-"></a>2422 <span class="k">sub </span><span class="m">_Generate166KeySetKey91</span> <span class="s">{</span>
|
|
|
2436 2423 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2437 2424 <span class="k">my</span><span class="s">(</span><span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> <span class="i">@CentralAtomsBondSymbols</span><span class="cm">,</span> <span class="i">@CentralAtomsMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2438 2425
|
|
|
2439 2426 <span class="i">@CentralAtomsSymbols</span> = <span class="s">(</span><span class="q">'Q'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'C'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2440 2427 <span class="i">@CentralAtomsBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2441 2428 <span class="i">@CentralAtomsMinHydrogenCount</span> = <span class="s">(</span><span class="n">1</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="n">2</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2442 2429
|
|
|
2443 2430 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectExtendedAtomNeighborhoodKeys</span><span class="s">(</span>\<span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> \<span class="i">@CentralAtomsBondSymbols</span><span class="cm">,</span> \<span class="i">@CentralAtomsMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2444 2431 <span class="s">}</span>
|
|
|
2445 2432
|
|
|
2446 2433 <span class="c"># Generate key 92 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2447 2434 <span class="c"># presence in a molecule.</span>
|
|
|
2448 2435 <span class="c">#</span>
|
|
|
2449 2436 <span class="c"># Key 92 description: OC(N)C</span>
|
|
|
2450 2437 <span class="c">#</span>
|
|
|
2451 <a name="_Generate166KeySetKey92-"></a>2438 <span class="k">sub </span><span class="m">_Generate166KeySetKey92</span> <span class="s">{</span>
|
|
|
2452 2439 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2453 2440 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2454 2441
|
|
|
2455 2442 <span class="i">$CentralAtomSymbol</span> = <span class="q">'C'</span><span class="sc">;</span>
|
|
|
2456 2443 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'N'</span><span class="cm">,</span> <span class="q">'C'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2457 2444 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2458 2445
|
|
|
2459 2446 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2460 2447 <span class="s">}</span>
|
|
|
2461 2448
|
|
|
2462 2449 <span class="c"># Generate key 93 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2463 2450 <span class="c"># presence in a molecule.</span>
|
|
|
2464 2451 <span class="c">#</span>
|
|
|
2465 2452 <span class="c"># Key 93 description: QCH3</span>
|
|
|
2466 2453 <span class="c">#</span>
|
|
|
2467 <a name="_Generate166KeySetKey93-"></a>2454 <span class="k">sub </span><span class="m">_Generate166KeySetKey93</span> <span class="s">{</span>
|
|
|
2468 2455 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2469 2456 <span class="k">my</span><span class="s">(</span><span class="i">$AtomSymbol1</span><span class="cm">,</span> <span class="i">$AtomSymbol2</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span> = <span class="s">(</span><span class="q">'Q'</span><span class="cm">,</span> <span class="q">'C'</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2470 2457 <span class="k">my</span><span class="s">(</span><span class="i">$MinKeyCount</span><span class="s">)</span> = <span class="k">undef</span><span class="sc">;</span>
|
|
|
2471 2458 <span class="k">my</span><span class="s">(</span><span class="i">$Atom1MinHydrogenCount</span><span class="cm">,</span> <span class="i">$Atom2MinHydrogenCount</span><span class="s">)</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="n">3</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2472 2459
|
|
|
2473 2460 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="i">$AtomSymbol1</span><span class="cm">,</span> <span class="i">$AtomSymbol2</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$Atom1MinHydrogenCount</span><span class="cm">,</span> <span class="i">$Atom2MinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2474 2461 <span class="s">}</span>
|
|
|
2475 2462
|
|
|
2476 2463 <span class="c"># Generate key 94 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2477 2464 <span class="c"># presence in a molecule.</span>
|
|
|
2478 2465 <span class="c">#</span>
|
|
|
2479 2466 <span class="c"># Key 94 description: QN</span>
|
|
|
2480 2467 <span class="c">#</span>
|
|
|
2481 <a name="_Generate166KeySetKey94-"></a>2468 <span class="k">sub </span><span class="m">_Generate166KeySetKey94</span> <span class="s">{</span>
|
|
|
2482 2469 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2483 2470
|
|
|
2484 2471 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Q'</span><span class="cm">,</span> <span class="q">'N'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2485 2472 <span class="s">}</span>
|
|
|
2486 2473
|
|
|
2487 2474 <span class="c"># Generate key 95 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2488 2475 <span class="c"># presence in a molecule.</span>
|
|
|
2489 2476 <span class="c">#</span>
|
|
|
2490 2477 <span class="c"># Key 95 description: NAAO</span>
|
|
|
2491 2478 <span class="c">#</span>
|
|
|
2492 <a name="_Generate166KeySetKey95-"></a>2479 <span class="k">sub </span><span class="m">_Generate166KeySetKey95</span> <span class="s">{</span>
|
|
|
2493 2480 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2494 2481 <span class="k">my</span><span class="s">(</span><span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> <span class="i">@CentralAtomsBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2495 2482
|
|
|
2496 2483 <span class="i">@CentralAtomsSymbols</span> = <span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'O'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2497 2484 <span class="i">@CentralAtomsBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2498 2485
|
|
|
2499 2486 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectExtendedAtomNeighborhoodKeys</span><span class="s">(</span>\<span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> \<span class="i">@CentralAtomsBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2500 2487 <span class="s">}</span>
|
|
|
2501 2488
|
|
|
2502 2489 <span class="c"># Generate key 96 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2503 2490 <span class="c"># presence in a molecule.</span>
|
|
|
2504 2491 <span class="c">#</span>
|
|
|
2505 2492 <span class="c"># Key 96 description: 5M RING</span>
|
|
|
2506 2493 <span class="c">#</span>
|
|
|
2507 <a name="_Generate166KeySetKey96-"></a>2494 <span class="k">sub </span><span class="m">_Generate166KeySetKey96</span> <span class="s">{</span>
|
|
|
2508 2495 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2509 2496 <span class="k">my</span><span class="s">(</span><span class="i">$Molecule</span><span class="cm">,</span> <span class="i">$KeyValue</span><span class="cm">,</span> <span class="i">$RingSize</span><span class="cm">,</span> <span class="i">$NumOfRings</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2510 2497
|
|
|
2511 2498 <span class="i">$RingSize</span> = <span class="n">5</span><span class="sc">;</span>
|
|
|
2512 2499 <span class="i">$Molecule</span> = <span class="i">$This</span><span class="i">->GetMolecule</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2513 2500 <span class="i">$NumOfRings</span> = <span class="i">$Molecule</span><span class="i">->GetNumOfRingsWithSize</span><span class="s">(</span><span class="i">$RingSize</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2514 2501
|
|
|
2515 2502 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">KeyBits</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
2516 2503 <span class="i">$KeyValue</span> = <span class="i">$NumOfRings</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span>
|
|
|
2517 2504 <span class="s">}</span>
|
|
|
2518 2505 <span class="k">else</span> <span class="s">{</span>
|
|
|
2519 2506 <span class="i">$KeyValue</span> = <span class="i">$NumOfRings</span><span class="sc">;</span>
|
|
|
2520 2507 <span class="s">}</span>
|
|
|
2521 2508 <span class="k">return</span> <span class="i">$KeyValue</span><span class="sc">;</span>
|
|
|
2522 2509 <span class="s">}</span>
|
|
|
2523 2510
|
|
|
2524 2511 <span class="c"># Generate key 97 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2525 2512 <span class="c"># presence in a molecule.</span>
|
|
|
2526 2513 <span class="c">#</span>
|
|
|
2527 2514 <span class="c"># Key 97 description: NAAAO</span>
|
|
|
2528 2515 <span class="c">#</span>
|
|
|
2529 <a name="_Generate166KeySetKey97-"></a>2516 <span class="k">sub </span><span class="m">_Generate166KeySetKey97</span> <span class="s">{</span>
|
|
|
2530 2517 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2531 2518 <span class="k">my</span><span class="s">(</span><span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> <span class="i">@CentralAtomsBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2532 2519
|
|
|
2533 2520 <span class="i">@CentralAtomsSymbols</span> = <span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'O'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2534 2521 <span class="i">@CentralAtomsBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2535 2522
|
|
|
2536 2523 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectExtendedAtomNeighborhoodKeys</span><span class="s">(</span>\<span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> \<span class="i">@CentralAtomsBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2537 2524 <span class="s">}</span>
|
|
|
2538 2525
|
|
|
2539 2526 <span class="c"># Generate key 98 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2540 2527 <span class="c"># presence in a molecule.</span>
|
|
|
2541 2528 <span class="c">#</span>
|
|
|
2542 2529 <span class="c"># Key 98 description: QAAAAA@1</span>
|
|
|
2543 2530 <span class="c">#</span>
|
|
|
2544 <a name="_Generate166KeySetKey98-"></a>2531 <span class="k">sub </span><span class="m">_Generate166KeySetKey98</span> <span class="s">{</span>
|
|
|
2545 2532 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2546 2533 <span class="k">my</span><span class="s">(</span><span class="i">$Atom</span><span class="cm">,</span> <span class="i">$KeyValue</span><span class="cm">,</span> <span class="i">$RingSize</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2547 2534
|
|
|
2548 2535 <span class="i">$RingSize</span> = <span class="n">6</span><span class="sc">;</span>
|
|
|
2549 2536 <span class="i">$KeyValue</span> = <span class="n">0</span><span class="sc">;</span>
|
|
|
2550 2537 <span class="j">ATOM:</span> <span class="k">for</span> <span class="i">$Atom</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$This</span>->{<span class="w">Atoms</span>}}<span class="s">)</span> <span class="s">{</span>
|
|
|
2551 2538 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span><span class="i">->_IsHeteroAtom</span><span class="s">(</span><span class="i">$Atom</span><span class="s">)</span> && <span class="i">$Atom</span><span class="i">->IsInRingOfSize</span><span class="s">(</span><span class="i">$RingSize</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
2552 2539 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">KeyBits</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
2553 2540 <span class="i">$KeyValue</span> = <span class="n">1</span><span class="sc">;</span>
|
|
|
2554 2541 <span class="k">last</span> <span class="j">ATOM</span><span class="sc">;</span>
|
|
|
2555 2542 <span class="s">}</span>
|
|
|
2556 2543 <span class="i">$KeyValue</span>++<span class="sc">;</span>
|
|
|
2557 2544 <span class="s">}</span>
|
|
|
2558 2545 <span class="s">}</span>
|
|
|
2559 2546 <span class="k">return</span> <span class="i">$KeyValue</span><span class="sc">;</span>
|
|
|
2560 2547 <span class="s">}</span>
|
|
|
2561 2548
|
|
|
2562 2549 <span class="c"># Generate key 99 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2563 2550 <span class="c"># presence in a molecule.</span>
|
|
|
2564 2551 <span class="c">#</span>
|
|
|
2565 2552 <span class="c"># Key 99 description: C=C</span>
|
|
|
2566 2553 <span class="c">#</span>
|
|
|
2567 <a name="_Generate166KeySetKey99-"></a>2554 <span class="k">sub </span><span class="m">_Generate166KeySetKey99</span> <span class="s">{</span>
|
|
|
2568 2555 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2569 2556 <span class="k">my</span><span class="s">(</span><span class="i">$BondOrder</span><span class="s">)</span> = <span class="n">2</span><span class="sc">;</span>
|
|
|
2570 2557
|
|
|
2571 2558 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'C'</span><span class="cm">,</span> <span class="i">$BondOrder</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2572 2559 <span class="s">}</span>
|
|
|
2573 2560
|
|
|
2574 2561 <span class="c"># Generate key 100 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2575 2562 <span class="c"># presence in a molecule.</span>
|
|
|
2576 2563 <span class="c">#</span>
|
|
|
2577 2564 <span class="c"># Key 100 description: ACH2N</span>
|
|
|
2578 2565 <span class="c">#</span>
|
|
|
2579 <a name="_Generate166KeySetKey100-"></a>2566 <span class="k">sub </span><span class="m">_Generate166KeySetKey100</span> <span class="s">{</span>
|
|
|
2580 2567 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2581 2568 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">$CentralAtomMinHydrogenCount</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2582 2569
|
|
|
2583 2570 <span class="i">$CentralAtomSymbol</span> = <span class="q">'C'</span><span class="sc">;</span>
|
|
|
2584 2571 <span class="i">$CentralAtomMinHydrogenCount</span> = <span class="n">2</span><span class="sc">;</span>
|
|
|
2585 2572
|
|
|
2586 2573 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'A'</span><span class="cm">,</span> <span class="q">'N'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2587 2574 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2588 2575
|
|
|
2589 2576 <span class="i">$MinKeyCount</span> = <span class="k">undef</span><span class="sc">;</span>
|
|
|
2590 2577
|
|
|
2591 2578 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$CentralAtomMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2592 2579 <span class="s">}</span>
|
|
|
2593 2580
|
|
|
2594 2581 <span class="c"># Generate key 101 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2595 2582 <span class="c"># presence in a molecule.</span>
|
|
|
2596 2583 <span class="c">#</span>
|
|
|
2597 2584 <span class="c"># Key 101 description: 8M RING</span>
|
|
|
2598 2585 <span class="c">#</span>
|
|
|
2599 <a name="_Generate166KeySetKey101-"></a>2586 <span class="k">sub </span><span class="m">_Generate166KeySetKey101</span> <span class="s">{</span>
|
|
|
2600 2587 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2601 2588 <span class="k">my</span><span class="s">(</span><span class="i">$Molecule</span><span class="cm">,</span> <span class="i">$KeyValue</span><span class="cm">,</span> <span class="i">$RingSize</span><span class="cm">,</span> <span class="i">$NumOfRings</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2602 2589
|
|
|
2603 2590 <span class="i">$RingSize</span> = <span class="n">8</span><span class="sc">;</span>
|
|
|
2604 2591 <span class="i">$Molecule</span> = <span class="i">$This</span><span class="i">->GetMolecule</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2605 2592 <span class="i">$NumOfRings</span> = <span class="i">$Molecule</span><span class="i">->GetNumOfRingsWithSize</span><span class="s">(</span><span class="i">$RingSize</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2606 2593
|
|
|
2607 2594 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">KeyBits</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
2608 2595 <span class="i">$KeyValue</span> = <span class="i">$NumOfRings</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span>
|
|
|
2609 2596 <span class="s">}</span>
|
|
|
2610 2597 <span class="k">else</span> <span class="s">{</span>
|
|
|
2611 2598 <span class="i">$KeyValue</span> = <span class="i">$NumOfRings</span><span class="sc">;</span>
|
|
|
2612 2599 <span class="s">}</span>
|
|
|
2613 2600 <span class="k">return</span> <span class="i">$KeyValue</span><span class="sc">;</span>
|
|
|
2614 2601 <span class="s">}</span>
|
|
|
2615 2602
|
|
|
2616 2603 <span class="c"># Generate key 102 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2617 2604 <span class="c"># presence in a molecule.</span>
|
|
|
2618 2605 <span class="c">#</span>
|
|
|
2619 2606 <span class="c"># Key 102 description: QO</span>
|
|
|
2620 2607 <span class="c">#</span>
|
|
|
2621 <a name="_Generate166KeySetKey102-"></a>2608 <span class="k">sub </span><span class="m">_Generate166KeySetKey102</span> <span class="s">{</span>
|
|
|
2622 2609 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2623 2610
|
|
|
2624 2611 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Q'</span><span class="cm">,</span> <span class="q">'O'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2625 2612 <span class="s">}</span>
|
|
|
2626 2613
|
|
|
2627 2614 <span class="c"># Generate key 103 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2628 2615 <span class="c"># presence in a molecule.</span>
|
|
|
2629 2616 <span class="c">#</span>
|
|
|
2630 2617 <span class="c"># Key 103 description: CL</span>
|
|
|
2631 2618 <span class="c">#</span>
|
|
|
2632 <a name="_Generate166KeySetKey103-"></a>2619 <span class="k">sub </span><span class="m">_Generate166KeySetKey103</span> <span class="s">{</span>
|
|
|
2633 2620 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2634 2621
|
|
|
2635 2622 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomKeys</span><span class="s">(</span><span class="q">'Cl'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2636 2623 <span class="s">}</span>
|
|
|
2637 2624
|
|
|
2638 2625 <span class="c"># Generate key 104 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2639 2626 <span class="c"># presence in a molecule.</span>
|
|
|
2640 2627 <span class="c">#</span>
|
|
|
2641 2628 <span class="c"># Key 104 description: QHACH2A</span>
|
|
|
2642 2629 <span class="c">#</span>
|
|
|
2643 <a name="_Generate166KeySetKey104-"></a>2630 <span class="k">sub </span><span class="m">_Generate166KeySetKey104</span> <span class="s">{</span>
|
|
|
2644 2631 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2645 2632 <span class="k">my</span><span class="s">(</span><span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> <span class="i">@CentralAtomsBondSymbols</span><span class="cm">,</span> <span class="i">@CentralAtomsMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2646 2633
|
|
|
2647 2634 <span class="i">@CentralAtomsSymbols</span> = <span class="s">(</span><span class="q">'Q'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'C'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2648 2635 <span class="i">@CentralAtomsBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2649 2636 <span class="i">@CentralAtomsMinHydrogenCount</span> = <span class="s">(</span><span class="n">1</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="n">2</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2650 2637
|
|
|
2651 2638 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectExtendedAtomNeighborhoodKeys</span><span class="s">(</span>\<span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> \<span class="i">@CentralAtomsBondSymbols</span><span class="cm">,</span> \<span class="i">@CentralAtomsMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2652 2639 <span class="s">}</span>
|
|
|
2653 2640
|
|
|
2654 2641 <span class="c"># Generate key 105 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2655 2642 <span class="c"># presence in a molecule.</span>
|
|
|
2656 2643 <span class="c">#</span>
|
|
|
2657 2644 <span class="c"># Key 105 description: A$A($A)$A</span>
|
|
|
2658 2645 <span class="c">#</span>
|
|
|
2659 <a name="_Generate166KeySetKey105-"></a>2646 <span class="k">sub </span><span class="m">_Generate166KeySetKey105</span> <span class="s">{</span>
|
|
|
2660 2647 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2661 2648 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2662 2649
|
|
|
2663 2650 <span class="i">$CentralAtomSymbol</span> = <span class="q">'A'</span><span class="sc">;</span>
|
|
|
2664 2651 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2665 2652 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="q">'$'</span><span class="cm">,</span> <span class="q">'$'</span><span class="cm">,</span> <span class="q">'$'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2666 2653
|
|
|
2667 2654 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2668 2655 <span class="s">}</span>
|
|
|
2669 2656
|
|
|
2670 2657 <span class="c"># Generate key 106 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2671 2658 <span class="c"># presence in a molecule.</span>
|
|
|
2672 2659 <span class="c">#</span>
|
|
|
2673 2660 <span class="c"># Key 106 description: QA(Q)Q</span>
|
|
|
2674 2661 <span class="c">#</span>
|
|
|
2675 <a name="_Generate166KeySetKey106-"></a>2662 <span class="k">sub </span><span class="m">_Generate166KeySetKey106</span> <span class="s">{</span>
|
|
|
2676 2663 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2677 2664 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2678 2665
|
|
|
2679 2666 <span class="i">$CentralAtomSymbol</span> = <span class="q">'A'</span><span class="sc">;</span>
|
|
|
2680 2667 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'Q'</span><span class="cm">,</span> <span class="q">'Q'</span><span class="cm">,</span> <span class="q">'Q'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2681 2668 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2682 2669
|
|
|
2683 2670 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2684 2671 <span class="s">}</span>
|
|
|
2685 2672
|
|
|
2686 2673 <span class="c"># Generate key 107 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2687 2674 <span class="c"># presence in a molecule.</span>
|
|
|
2688 2675 <span class="c">#</span>
|
|
|
2689 2676 <span class="c"># Key 107 description: XA(A)A</span>
|
|
|
2690 2677 <span class="c">#</span>
|
|
|
2691 <a name="_Generate166KeySetKey107-"></a>2678 <span class="k">sub </span><span class="m">_Generate166KeySetKey107</span> <span class="s">{</span>
|
|
|
2692 2679 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2693 2680 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2694 2681
|
|
|
2695 2682 <span class="i">$CentralAtomSymbol</span> = <span class="q">'A'</span><span class="sc">;</span>
|
|
|
2696 2683 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'X'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2697 2684 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2698 2685
|
|
|
2699 2686 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2700 2687 <span class="s">}</span>
|
|
|
2701 2688
|
|
|
2702 2689 <span class="c"># Generate key 108 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2703 2690 <span class="c"># presence in a molecule.</span>
|
|
|
2704 2691 <span class="c">#</span>
|
|
|
2705 2692 <span class="c"># Key 108 description: CH3AAACH2A</span>
|
|
|
2706 2693 <span class="c">#</span>
|
|
|
2707 <a name="_Generate166KeySetKey108-"></a>2694 <span class="k">sub </span><span class="m">_Generate166KeySetKey108</span> <span class="s">{</span>
|
|
|
2708 2695 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2709 2696 <span class="k">my</span><span class="s">(</span><span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> <span class="i">@CentralAtomsBondSymbols</span><span class="cm">,</span> <span class="i">@CentralAtomsMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2710 2697
|
|
|
2711 2698 <span class="i">@CentralAtomsSymbols</span> = <span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'C'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2712 2699 <span class="i">@CentralAtomsBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2713 2700 <span class="i">@CentralAtomsMinHydrogenCount</span> = <span class="s">(</span><span class="n">3</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="n">1</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2714 2701
|
|
|
2715 2702 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectExtendedAtomNeighborhoodKeys</span><span class="s">(</span>\<span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> \<span class="i">@CentralAtomsBondSymbols</span><span class="cm">,</span> \<span class="i">@CentralAtomsMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2716 2703 <span class="s">}</span>
|
|
|
2717 2704
|
|
|
2718 2705 <span class="c"># Generate key 109 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2719 2706 <span class="c"># presence in a molecule.</span>
|
|
|
2720 2707 <span class="c">#</span>
|
|
|
2721 2708 <span class="c"># Key 109 description: ACH2O</span>
|
|
|
2722 2709 <span class="c">#</span>
|
|
|
2723 <a name="_Generate166KeySetKey109-"></a>2710 <span class="k">sub </span><span class="m">_Generate166KeySetKey109</span> <span class="s">{</span>
|
|
|
2724 2711 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2725 2712 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">$CentralAtomMinHydrogenCount</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2726 2713
|
|
|
2727 2714 <span class="i">$CentralAtomSymbol</span> = <span class="q">'C'</span><span class="sc">;</span>
|
|
|
2728 2715 <span class="i">$CentralAtomMinHydrogenCount</span> = <span class="n">2</span><span class="sc">;</span>
|
|
|
2729 2716
|
|
|
2730 2717 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'A'</span><span class="cm">,</span> <span class="q">'O'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2731 2718 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2732 2719
|
|
|
2733 2720 <span class="i">$MinKeyCount</span> = <span class="k">undef</span><span class="sc">;</span>
|
|
|
2734 2721
|
|
|
2735 2722 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$CentralAtomMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2736 2723 <span class="s">}</span>
|
|
|
2737 2724
|
|
|
2738 2725 <span class="c"># Generate key 110 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2739 2726 <span class="c"># presence in a molecule.</span>
|
|
|
2740 2727 <span class="c">#</span>
|
|
|
2741 2728 <span class="c"># Key 110 description: NCO</span>
|
|
|
2742 2729 <span class="c">#</span>
|
|
|
2743 <a name="_Generate166KeySetKey110-"></a>2730 <span class="k">sub </span><span class="m">_Generate166KeySetKey110</span> <span class="s">{</span>
|
|
|
2744 2731 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2745 2732 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2746 2733
|
|
|
2747 2734 <span class="i">$CentralAtomSymbol</span> = <span class="q">'C'</span><span class="sc">;</span>
|
|
|
2748 2735 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'O'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2749 2736 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2750 2737
|
|
|
2751 2738 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2752 2739 <span class="s">}</span>
|
|
|
2753 2740
|
|
|
2754 2741 <span class="c"># Generate key 111 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2755 2742 <span class="c"># presence in a molecule.</span>
|
|
|
2756 2743 <span class="c">#</span>
|
|
|
2757 2744 <span class="c"># Key 111 description: NACH2A</span>
|
|
|
2758 2745 <span class="c">#</span>
|
|
|
2759 <a name="_Generate166KeySetKey111-"></a>2746 <span class="k">sub </span><span class="m">_Generate166KeySetKey111</span> <span class="s">{</span>
|
|
|
2760 2747 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2761 2748 <span class="k">my</span><span class="s">(</span><span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> <span class="i">@CentralAtomsBondSymbols</span><span class="cm">,</span> <span class="i">@CentralAtomsMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2762 2749
|
|
|
2763 2750 <span class="i">@CentralAtomsSymbols</span> = <span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'C'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2764 2751 <span class="i">@CentralAtomsBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2765 2752 <span class="i">@CentralAtomsMinHydrogenCount</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="n">2</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2766 2753
|
|
|
2767 2754 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectExtendedAtomNeighborhoodKeys</span><span class="s">(</span>\<span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> \<span class="i">@CentralAtomsBondSymbols</span><span class="cm">,</span> \<span class="i">@CentralAtomsMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2768 2755 <span class="s">}</span>
|
|
|
2769 2756
|
|
|
2770 2757 <span class="c"># Generate key 112 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2771 2758 <span class="c"># presence in a molecule.</span>
|
|
|
2772 2759 <span class="c">#</span>
|
|
|
2773 2760 <span class="c"># Key 112 description: AA(A)(A)A</span>
|
|
|
2774 2761 <span class="c">#</span>
|
|
|
2775 <a name="_Generate166KeySetKey112-"></a>2762 <span class="k">sub </span><span class="m">_Generate166KeySetKey112</span> <span class="s">{</span>
|
|
|
2776 2763 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2777 2764 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2778 2765
|
|
|
2779 2766 <span class="i">$CentralAtomSymbol</span> = <span class="q">'A'</span><span class="sc">;</span>
|
|
|
2780 2767 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2781 2768 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2782 2769
|
|
|
2783 2770 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2784 2771 <span class="s">}</span>
|
|
|
2785 2772
|
|
|
2786 2773 <span class="c"># Generate key 113 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2787 2774 <span class="c"># presence in a molecule.</span>
|
|
|
2788 2775 <span class="c">#</span>
|
|
|
2789 2776 <span class="c"># Key 113 description: Onot%A%A</span>
|
|
|
2790 2777 <span class="c">#</span>
|
|
|
2791 <a name="_Generate166KeySetKey113-"></a>2778 <span class="k">sub </span><span class="m">_Generate166KeySetKey113</span> <span class="s">{</span>
|
|
|
2792 2779 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2793 2780 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2794 2781
|
|
|
2795 2782 <span class="i">$CentralAtomSymbol</span> = <span class="q">'A'</span><span class="sc">;</span>
|
|
|
2796 2783 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2797 2784 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="q">'not%'</span><span class="cm">,</span> <span class="q">'%'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2798 2785
|
|
|
2799 2786 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2800 2787 <span class="s">}</span>
|
|
|
2801 2788
|
|
|
2802 2789 <span class="c"># Generate key 114 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2803 2790 <span class="c"># presence in a molecule.</span>
|
|
|
2804 2791 <span class="c">#</span>
|
|
|
2805 2792 <span class="c"># Key 114 description: CH3CH2A</span>
|
|
|
2806 2793 <span class="c">#</span>
|
|
|
2807 <a name="_Generate166KeySetKey114-"></a>2794 <span class="k">sub </span><span class="m">_Generate166KeySetKey114</span> <span class="s">{</span>
|
|
|
2808 2795 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2809 2796 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">$CentralAtomMinHydrogenCount</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="cm">,</span> <span class="i">@NbrAtomMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2810 2797
|
|
|
2811 2798 <span class="i">$CentralAtomSymbol</span> = <span class="q">'C'</span><span class="sc">;</span>
|
|
|
2812 2799 <span class="i">$CentralAtomMinHydrogenCount</span> = <span class="n">2</span><span class="sc">;</span>
|
|
|
2813 2800
|
|
|
2814 2801 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2815 2802 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2816 2803 <span class="i">@NbrAtomMinHydrogenCount</span> = <span class="s">(</span><span class="n">3</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2817 2804
|
|
|
2818 2805 <span class="i">$MinKeyCount</span> = <span class="k">undef</span><span class="sc">;</span>
|
|
|
2819 2806
|
|
|
2820 2807 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$CentralAtomMinHydrogenCount</span><span class="cm">,</span> \<span class="i">@NbrAtomMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2821 2808 <span class="s">}</span>
|
|
|
2822 2809
|
|
|
2823 2810 <span class="c"># Generate key 115 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2824 2811 <span class="c"># presence in a molecule.</span>
|
|
|
2825 2812 <span class="c">#</span>
|
|
|
2826 2813 <span class="c"># Key 115 description: CH3ACH2A</span>
|
|
|
2827 2814 <span class="c">#</span>
|
|
|
2828 <a name="_Generate166KeySetKey115-"></a>2815 <span class="k">sub </span><span class="m">_Generate166KeySetKey115</span> <span class="s">{</span>
|
|
|
2829 2816 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2830 2817 <span class="k">my</span><span class="s">(</span><span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> <span class="i">@CentralAtomsBondSymbols</span><span class="cm">,</span> <span class="i">@CentralAtomsMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2831 2818
|
|
|
2832 2819 <span class="i">@CentralAtomsSymbols</span> = <span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'C'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2833 2820 <span class="i">@CentralAtomsBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2834 2821 <span class="i">@CentralAtomsMinHydrogenCount</span> = <span class="s">(</span><span class="n">3</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="n">2</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2835 2822
|
|
|
2836 2823 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectExtendedAtomNeighborhoodKeys</span><span class="s">(</span>\<span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> \<span class="i">@CentralAtomsBondSymbols</span><span class="cm">,</span> \<span class="i">@CentralAtomsMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2837 2824 <span class="s">}</span>
|
|
|
2838 2825
|
|
|
2839 2826 <span class="c"># Generate key 116 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2840 2827 <span class="c"># presence in a molecule.</span>
|
|
|
2841 2828 <span class="c">#</span>
|
|
|
2842 2829 <span class="c"># Key 116 description: CH3AACH2A</span>
|
|
|
2843 2830 <span class="c">#</span>
|
|
|
2844 <a name="_Generate166KeySetKey116-"></a>2831 <span class="k">sub </span><span class="m">_Generate166KeySetKey116</span> <span class="s">{</span>
|
|
|
2845 2832 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2846 2833 <span class="k">my</span><span class="s">(</span><span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> <span class="i">@CentralAtomsBondSymbols</span><span class="cm">,</span> <span class="i">@CentralAtomsMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2847 2834
|
|
|
2848 2835 <span class="i">@CentralAtomsSymbols</span> = <span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'C'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2849 2836 <span class="i">@CentralAtomsBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2850 2837 <span class="i">@CentralAtomsMinHydrogenCount</span> = <span class="s">(</span><span class="n">3</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="n">2</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2851 2838
|
|
|
2852 2839 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectExtendedAtomNeighborhoodKeys</span><span class="s">(</span>\<span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> \<span class="i">@CentralAtomsBondSymbols</span><span class="cm">,</span> \<span class="i">@CentralAtomsMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2853 2840 <span class="s">}</span>
|
|
|
2854 2841
|
|
|
2855 2842 <span class="c"># Generate key 117 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2856 2843 <span class="c"># presence in a molecule.</span>
|
|
|
2857 2844 <span class="c">#</span>
|
|
|
2858 2845 <span class="c"># Key 117 description: NAO</span>
|
|
|
2859 2846 <span class="c">#</span>
|
|
|
2860 <a name="_Generate166KeySetKey117-"></a>2847 <span class="k">sub </span><span class="m">_Generate166KeySetKey117</span> <span class="s">{</span>
|
|
|
2861 2848 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2862 2849 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2863 2850
|
|
|
2864 2851 <span class="i">$CentralAtomSymbol</span> = <span class="q">'A'</span><span class="sc">;</span>
|
|
|
2865 2852 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'O'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2866 2853 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2867 2854
|
|
|
2868 2855 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2869 2856 <span class="s">}</span>
|
|
|
2870 2857
|
|
|
2871 2858 <span class="c"># Generate key 118 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2872 2859 <span class="c"># presence in a molecule.</span>
|
|
|
2873 2860 <span class="c">#</span>
|
|
|
2874 2861 <span class="c"># Key 118 description: ACH2CH2A > 1</span>
|
|
|
2875 2862 <span class="c">#</span>
|
|
|
2876 <a name="_Generate166KeySetKey118-"></a>2863 <span class="k">sub </span><span class="m">_Generate166KeySetKey118</span> <span class="s">{</span>
|
|
|
2877 2864 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2878 2865 <span class="k">my</span><span class="s">(</span><span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> <span class="i">@CentralAtomsBondSymbols</span><span class="cm">,</span> <span class="i">@CentralAtomsMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2879 2866
|
|
|
2880 2867 <span class="i">$MinKeyCount</span> = <span class="n">2</span><span class="sc">;</span>
|
|
|
2881 2868 <span class="i">@CentralAtomsSymbols</span> = <span class="s">(</span><span class="q">'A'</span><span class="cm">,</span> <span class="q">'C'</span><span class="cm">,</span> <span class="q">'C'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2882 2869 <span class="i">@CentralAtomsBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2883 2870 <span class="i">@CentralAtomsMinHydrogenCount</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="n">2</span><span class="cm">,</span> <span class="n">2</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2884 2871
|
|
|
2885 2872 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectExtendedAtomNeighborhoodKeys</span><span class="s">(</span>\<span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> \<span class="i">@CentralAtomsBondSymbols</span><span class="cm">,</span> \<span class="i">@CentralAtomsMinHydrogenCount</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2886 2873 <span class="s">}</span>
|
|
|
2887 2874
|
|
|
2888 2875 <span class="c"># Generate key 119 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2889 2876 <span class="c"># presence in a molecule.</span>
|
|
|
2890 2877 <span class="c">#</span>
|
|
|
2891 2878 <span class="c"># Key 119 description: N=A</span>
|
|
|
2892 2879 <span class="c">#</span>
|
|
|
2893 <a name="_Generate166KeySetKey119-"></a>2880 <span class="k">sub </span><span class="m">_Generate166KeySetKey119</span> <span class="s">{</span>
|
|
|
2894 2881 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2895 2882 <span class="k">my</span><span class="s">(</span><span class="i">$BondOrder</span><span class="s">)</span> = <span class="n">2</span><span class="sc">;</span>
|
|
|
2896 2883
|
|
|
2897 2884 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="i">$BondOrder</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2898 2885 <span class="s">}</span>
|
|
|
2899 2886
|
|
|
2900 2887 <span class="c"># Generate key 120 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2901 2888 <span class="c"># presence in a molecule.</span>
|
|
|
2902 2889 <span class="c">#</span>
|
|
|
2903 2890 <span class="c"># Key 120 description: HETEROCYCLIC ATOM > 1 (&...)</span>
|
|
|
2904 2891 <span class="c">#</span>
|
|
|
2905 <a name="_Generate166KeySetKey120-"></a>2892 <span class="k">sub </span><span class="m">_Generate166KeySetKey120</span> <span class="s">{</span>
|
|
|
2906 2893 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2907 2894 <span class="k">my</span><span class="s">(</span><span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$IsInRing</span><span class="s">)</span> = <span class="s">(</span><span class="n">2</span><span class="cm">,</span> <span class="n">1</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2908 2895
|
|
|
2909 2896 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomKeys</span><span class="s">(</span><span class="q">'Q'</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$IsInRing</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2910 2897 <span class="s">}</span>
|
|
|
2911 2898
|
|
|
2912 2899 <span class="c"># Generate key 121 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2913 2900 <span class="c"># presence in a molecule.</span>
|
|
|
2914 2901 <span class="c">#</span>
|
|
|
2915 2902 <span class="c"># Key 121 description: N HETEROCYCLE</span>
|
|
|
2916 2903 <span class="c">#</span>
|
|
|
2917 <a name="_Generate166KeySetKey121-"></a>2904 <span class="k">sub </span><span class="m">_Generate166KeySetKey121</span> <span class="s">{</span>
|
|
|
2918 2905 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2919 2906 <span class="k">my</span><span class="s">(</span><span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$IsInRing</span><span class="s">)</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="n">1</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2920 2907
|
|
|
2921 2908 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$IsInRing</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2922 2909 <span class="s">}</span>
|
|
|
2923 2910
|
|
|
2924 2911 <span class="c"># Generate key 122 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2925 2912 <span class="c"># presence in a molecule.</span>
|
|
|
2926 2913 <span class="c">#</span>
|
|
|
2927 2914 <span class="c"># Key 122 description: AN(A)A</span>
|
|
|
2928 2915 <span class="c">#</span>
|
|
|
2929 <a name="_Generate166KeySetKey122-"></a>2916 <span class="k">sub </span><span class="m">_Generate166KeySetKey122</span> <span class="s">{</span>
|
|
|
2930 2917 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2931 2918 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2932 2919
|
|
|
2933 2920 <span class="i">$CentralAtomSymbol</span> = <span class="q">'N'</span><span class="sc">;</span>
|
|
|
2934 2921 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2935 2922 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2936 2923
|
|
|
2937 2924 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2938 2925 <span class="s">}</span>
|
|
|
2939 2926
|
|
|
2940 2927 <span class="c"># Generate key 123 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2941 2928 <span class="c"># presence in a molecule.</span>
|
|
|
2942 2929 <span class="c">#</span>
|
|
|
2943 2930 <span class="c"># Key 123 description: OCO</span>
|
|
|
2944 2931 <span class="c">#</span>
|
|
|
2945 <a name="_Generate166KeySetKey123-"></a>2932 <span class="k">sub </span><span class="m">_Generate166KeySetKey123</span> <span class="s">{</span>
|
|
|
2946 2933 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2947 2934 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2948 2935
|
|
|
2949 2936 <span class="i">$CentralAtomSymbol</span> = <span class="q">'C'</span><span class="sc">;</span>
|
|
|
2950 2937 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'O'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2951 2938 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2952 2939
|
|
|
2953 2940 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2954 2941 <span class="s">}</span>
|
|
|
2955 2942
|
|
|
2956 2943 <span class="c"># Generate key 124 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2957 2944 <span class="c"># presence in a molecule.</span>
|
|
|
2958 2945 <span class="c">#</span>
|
|
|
2959 2946 <span class="c"># Key 124 description: QQ</span>
|
|
|
2960 2947 <span class="c">#</span>
|
|
|
2961 <a name="_Generate166KeySetKey124-"></a>2948 <span class="k">sub </span><span class="m">_Generate166KeySetKey124</span> <span class="s">{</span>
|
|
|
2962 2949 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2963 2950
|
|
|
2964 2951 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Q'</span><span class="cm">,</span> <span class="q">'Q'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2965 2952 <span class="s">}</span>
|
|
|
2966 2953
|
|
|
2967 2954 <span class="c"># Generate key 125 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2968 2955 <span class="c"># presence in a molecule.</span>
|
|
|
2969 2956 <span class="c">#</span>
|
|
|
2970 2957 <span class="c"># Key 125 description: AROMATIC RING > 1</span>
|
|
|
2971 2958 <span class="c">#</span>
|
|
|
2972 <a name="_Generate166KeySetKey125-"></a>2959 <span class="k">sub </span><span class="m">_Generate166KeySetKey125</span> <span class="s">{</span>
|
|
|
2973 2960 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2974 2961 <span class="k">my</span><span class="s">(</span><span class="i">$Molecule</span><span class="cm">,</span> <span class="i">$NumOfAromaticRings</span><span class="cm">,</span> <span class="i">$KeyValue</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2975 2962
|
|
|
2976 2963 <span class="i">$Molecule</span> = <span class="i">$This</span><span class="i">->GetMolecule</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2977 2964 <span class="i">$NumOfAromaticRings</span> = <span class="i">$Molecule</span><span class="i">->GetNumOfAromaticRings</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2978 2965
|
|
|
2979 2966 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">KeyBits</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
2980 2967 <span class="i">$KeyValue</span> = <span class="s">(</span><span class="i">$NumOfAromaticRings</span> > <span class="n">1</span><span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span>
|
|
|
2981 2968 <span class="s">}</span>
|
|
|
2982 2969 <span class="k">else</span> <span class="s">{</span>
|
|
|
2983 2970 <span class="i">$KeyValue</span> = <span class="i">$NumOfAromaticRings</span><span class="sc">;</span>
|
|
|
2984 2971 <span class="s">}</span>
|
|
|
2985 2972 <span class="k">return</span> <span class="i">$KeyValue</span><span class="sc">;</span>
|
|
|
2986 2973 <span class="s">}</span>
|
|
|
2987 2974
|
|
|
2988 2975 <span class="c"># Generate key 126 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
2989 2976 <span class="c"># presence in a molecule.</span>
|
|
|
2990 2977 <span class="c">#</span>
|
|
|
2991 2978 <span class="c"># Key 126 description: A!O!A</span>
|
|
|
2992 2979 <span class="c">#</span>
|
|
|
2993 <a name="_Generate166KeySetKey126-"></a>2980 <span class="k">sub </span><span class="m">_Generate166KeySetKey126</span> <span class="s">{</span>
|
|
|
2994 2981 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
2995 2982 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2996 2983
|
|
|
2997 2984 <span class="i">$CentralAtomSymbol</span> = <span class="q">'O'</span><span class="sc">;</span>
|
|
|
2998 2985 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
2999 2986 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="q">'!'</span><span class="cm">,</span> <span class="q">'!'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3000 2987
|
|
|
3001 2988 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3002 2989 <span class="s">}</span>
|
|
|
3003 2990
|
|
|
3004 2991 <span class="c"># Generate key 127 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
3005 2992 <span class="c"># presence in a molecule.</span>
|
|
|
3006 2993 <span class="c">#</span>
|
|
|
3007 2994 <span class="c"># Key 127 description: A$A!O > 1 (&...)</span>
|
|
|
3008 2995 <span class="c">#</span>
|
|
|
3009 <a name="_Generate166KeySetKey127-"></a>2996 <span class="k">sub </span><span class="m">_Generate166KeySetKey127</span> <span class="s">{</span>
|
|
|
3010 2997 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3011 2998 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3012 2999
|
|
|
3013 3000 <span class="i">$CentralAtomSymbol</span> = <span class="q">'A'</span><span class="sc">;</span>
|
|
|
3014 3001 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'A'</span><span class="cm">,</span> <span class="q">'O'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3015 3002 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="q">'$'</span><span class="cm">,</span> <span class="q">'!'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3016 3003 <span class="i">$MinKeyCount</span> = <span class="n">2</span><span class="sc">;</span>
|
|
|
3017 3004
|
|
|
3018 3005 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3019 3006 <span class="s">}</span>
|
|
|
3020 3007
|
|
|
3021 3008 <span class="c"># Generate key 128 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
3022 3009 <span class="c"># presence in a molecule.</span>
|
|
|
3023 3010 <span class="c">#</span>
|
|
|
3024 3011 <span class="c"># Key 128 description: ACH2AAACH2A</span>
|
|
|
3025 3012 <span class="c">#</span>
|
|
|
3026 <a name="_Generate166KeySetKey128-"></a>3013 <span class="k">sub </span><span class="m">_Generate166KeySetKey128</span> <span class="s">{</span>
|
|
|
3027 3014 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3028 3015 <span class="k">my</span><span class="s">(</span><span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> <span class="i">@CentralAtomsBondSymbols</span><span class="cm">,</span> <span class="i">@CentralAtomsMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3029 3016
|
|
|
3030 3017 <span class="i">@CentralAtomsSymbols</span> = <span class="s">(</span><span class="q">'A'</span><span class="cm">,</span> <span class="q">'C'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'C'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3031 3018 <span class="i">@CentralAtomsBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3032 3019 <span class="i">@CentralAtomsMinHydrogenCount</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="n">2</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="n">2</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3033 3020
|
|
|
3034 3021 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectExtendedAtomNeighborhoodKeys</span><span class="s">(</span>\<span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> \<span class="i">@CentralAtomsBondSymbols</span><span class="cm">,</span> \<span class="i">@CentralAtomsMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3035 3022 <span class="s">}</span>
|
|
|
3036 3023
|
|
|
3037 3024 <span class="c"># Generate key 129 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
3038 3025 <span class="c"># presence in a molecule.</span>
|
|
|
3039 3026 <span class="c">#</span>
|
|
|
3040 3027 <span class="c"># Key 129 description: ACH2AACH2A</span>
|
|
|
3041 3028 <span class="c">#</span>
|
|
|
3042 <a name="_Generate166KeySetKey129-"></a>3029 <span class="k">sub </span><span class="m">_Generate166KeySetKey129</span> <span class="s">{</span>
|
|
|
3043 3030 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3044 3031 <span class="k">my</span><span class="s">(</span><span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> <span class="i">@CentralAtomsBondSymbols</span><span class="cm">,</span> <span class="i">@CentralAtomsMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3045 3032
|
|
|
3046 3033 <span class="i">@CentralAtomsSymbols</span> = <span class="s">(</span><span class="q">'A'</span><span class="cm">,</span> <span class="q">'C'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'C'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3047 3034 <span class="i">@CentralAtomsBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3048 3035 <span class="i">@CentralAtomsMinHydrogenCount</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="n">2</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="n">2</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3049 3036
|
|
|
3050 3037 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectExtendedAtomNeighborhoodKeys</span><span class="s">(</span>\<span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> \<span class="i">@CentralAtomsBondSymbols</span><span class="cm">,</span> \<span class="i">@CentralAtomsMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3051 3038 <span class="s">}</span>
|
|
|
3052 3039
|
|
|
3053 3040 <span class="c"># Generate key 130 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
3054 3041 <span class="c"># presence in a molecule.</span>
|
|
|
3055 3042 <span class="c">#</span>
|
|
|
3056 3043 <span class="c"># Key 130 description: QQ > 1 (&...)</span>
|
|
|
3057 3044 <span class="c">#</span>
|
|
|
3058 <a name="_Generate166KeySetKey130-"></a>3045 <span class="k">sub </span><span class="m">_Generate166KeySetKey130</span> <span class="s">{</span>
|
|
|
3059 3046 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3060 3047 <span class="k">my</span><span class="s">(</span><span class="i">$BondOrder</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="s">)</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="n">2</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3061 3048
|
|
|
3062 3049 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Q'</span><span class="cm">,</span> <span class="q">'Q'</span><span class="cm">,</span> <span class="i">$BondOrder</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3063 3050 <span class="s">}</span>
|
|
|
3064 3051
|
|
|
3065 3052 <span class="c"># Generate key 131 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
3066 3053 <span class="c"># presence in a molecule.</span>
|
|
|
3067 3054 <span class="c">#</span>
|
|
|
3068 3055 <span class="c"># Key 131 description: QH > 1</span>
|
|
|
3069 3056 <span class="c">#</span>
|
|
|
3070 <a name="_Generate166KeySetKey131-"></a>3057 <span class="k">sub </span><span class="m">_Generate166KeySetKey131</span> <span class="s">{</span>
|
|
|
3071 3058 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3072 3059 <span class="k">my</span><span class="s">(</span><span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$IsInRing</span><span class="cm">,</span> <span class="i">$MinHydrogenCount</span><span class="s">)</span> = <span class="s">(</span><span class="n">2</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="n">1</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3073 3060
|
|
|
3074 3061 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomKeys</span><span class="s">(</span><span class="q">'Q'</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$IsInRing</span><span class="cm">,</span> <span class="i">$MinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3075 3062 <span class="s">}</span>
|
|
|
3076 3063
|
|
|
3077 3064 <span class="c"># Generate key 132 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
3078 3065 <span class="c"># presence in a molecule.</span>
|
|
|
3079 3066 <span class="c">#</span>
|
|
|
3080 3067 <span class="c"># Key 132 description: OACH2A</span>
|
|
|
3081 3068 <span class="c">#</span>
|
|
|
3082 <a name="_Generate166KeySetKey132-"></a>3069 <span class="k">sub </span><span class="m">_Generate166KeySetKey132</span> <span class="s">{</span>
|
|
|
3083 3070 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3084 3071 <span class="k">my</span><span class="s">(</span><span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> <span class="i">@CentralAtomsBondSymbols</span><span class="cm">,</span> <span class="i">@CentralAtomsMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3085 3072
|
|
|
3086 3073 <span class="i">@CentralAtomsSymbols</span> = <span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'C'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3087 3074 <span class="i">@CentralAtomsBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3088 3075 <span class="i">@CentralAtomsMinHydrogenCount</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="n">2</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3089 3076
|
|
|
3090 3077 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectExtendedAtomNeighborhoodKeys</span><span class="s">(</span>\<span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> \<span class="i">@CentralAtomsBondSymbols</span><span class="cm">,</span> \<span class="i">@CentralAtomsMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3091 3078 <span class="s">}</span>
|
|
|
3092 3079
|
|
|
3093 3080 <span class="c"># Generate key 133 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
3094 3081 <span class="c"># presence in a molecule.</span>
|
|
|
3095 3082 <span class="c">#</span>
|
|
|
3096 3083 <span class="c"># Key 133 description: A$A!N</span>
|
|
|
3097 3084 <span class="c">#</span>
|
|
|
3098 <a name="_Generate166KeySetKey133-"></a>3085 <span class="k">sub </span><span class="m">_Generate166KeySetKey133</span> <span class="s">{</span>
|
|
|
3099 3086 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3100 3087 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3101 3088
|
|
|
3102 3089 <span class="i">$CentralAtomSymbol</span> = <span class="q">'A'</span><span class="sc">;</span>
|
|
|
3103 3090 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'A'</span><span class="cm">,</span> <span class="q">'N'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3104 3091 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="q">'$'</span><span class="cm">,</span> <span class="q">'!'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3105 3092
|
|
|
3106 3093 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3107 3094 <span class="s">}</span>
|
|
|
3108 3095
|
|
|
3109 3096 <span class="c"># Generate key 134 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
3110 3097 <span class="c"># presence in a molecule.</span>
|
|
|
3111 3098 <span class="c">#</span>
|
|
|
3112 3099 <span class="c"># Key 134 description: X (HALOGEN)</span>
|
|
|
3113 3100 <span class="c">#</span>
|
|
|
3114 <a name="_Generate166KeySetKey134-"></a>3101 <span class="k">sub </span><span class="m">_Generate166KeySetKey134</span> <span class="s">{</span>
|
|
|
3115 3102 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3116 3103
|
|
|
3117 3104 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomKeys</span><span class="s">(</span><span class="q">'X'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3118 3105 <span class="s">}</span>
|
|
|
3119 3106
|
|
|
3120 3107 <span class="c"># Generate key 135 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
3121 3108 <span class="c"># presence in a molecule.</span>
|
|
|
3122 3109 <span class="c">#</span>
|
|
|
3123 3110 <span class="c"># Key 135 description: Nnot%A%A</span>
|
|
|
3124 3111 <span class="c">#</span>
|
|
|
3125 <a name="_Generate166KeySetKey135-"></a>3112 <span class="k">sub </span><span class="m">_Generate166KeySetKey135</span> <span class="s">{</span>
|
|
|
3126 3113 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3127 3114 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3128 3115
|
|
|
3129 3116 <span class="i">$CentralAtomSymbol</span> = <span class="q">'A'</span><span class="sc">;</span>
|
|
|
3130 3117 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3131 3118 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="q">'not%'</span><span class="cm">,</span> <span class="q">'%'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3132 3119
|
|
|
3133 3120 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3134 3121 <span class="s">}</span>
|
|
|
3135 3122
|
|
|
3136 3123 <span class="c"># Generate key 136 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
3137 3124 <span class="c"># presence in a molecule.</span>
|
|
|
3138 3125 <span class="c">#</span>
|
|
|
3139 3126 <span class="c"># Key 136 description: O=A > 1</span>
|
|
|
3140 3127 <span class="c">#</span>
|
|
|
3141 <a name="_Generate166KeySetKey136-"></a>3128 <span class="k">sub </span><span class="m">_Generate166KeySetKey136</span> <span class="s">{</span>
|
|
|
3142 3129 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3143 3130 <span class="k">my</span><span class="s">(</span><span class="i">$BondOrder</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="s">)</span> = <span class="s">(</span><span class="n">2</span><span class="cm">,</span> <span class="n">2</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3144 3131
|
|
|
3145 3132 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="i">$BondOrder</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3146 3133 <span class="s">}</span>
|
|
|
3147 3134
|
|
|
3148 3135 <span class="c"># Generate key 137 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
3149 3136 <span class="c"># presence in a molecule.</span>
|
|
|
3150 3137 <span class="c">#</span>
|
|
|
3151 3138 <span class="c"># Key 137 description: HETEROCYCLE</span>
|
|
|
3152 3139 <span class="c">#</span>
|
|
|
3153 <a name="_Generate166KeySetKey137-"></a>3140 <span class="k">sub </span><span class="m">_Generate166KeySetKey137</span> <span class="s">{</span>
|
|
|
3154 3141 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3155 3142 <span class="k">my</span><span class="s">(</span><span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$IsInRing</span><span class="s">)</span> = <span class="s">(</span><span class="n">1</span><span class="cm">,</span> <span class="n">1</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3156 3143
|
|
|
3157 3144 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomKeys</span><span class="s">(</span><span class="q">'Q'</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$IsInRing</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3158 3145 <span class="s">}</span>
|
|
|
3159 3146
|
|
|
3160 3147 <span class="c"># Generate key 138 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
3161 3148 <span class="c"># presence in a molecule.</span>
|
|
|
3162 3149 <span class="c">#</span>
|
|
|
3163 3150 <span class="c"># Key 138 description: QCH2A > 1 (&...)</span>
|
|
|
3164 3151 <span class="c">#</span>
|
|
|
3165 <a name="_Generate166KeySetKey138-"></a>3152 <span class="k">sub </span><span class="m">_Generate166KeySetKey138</span> <span class="s">{</span>
|
|
|
3166 3153 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3167 3154 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">$CentralAtomMinHydrogenCount</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3168 3155
|
|
|
3169 3156 <span class="i">$CentralAtomSymbol</span> = <span class="q">'C'</span><span class="sc">;</span>
|
|
|
3170 3157 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'Q'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3171 3158 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3172 3159 <span class="i">$MinKeyCount</span> = <span class="n">2</span><span class="sc">;</span>
|
|
|
3173 3160 <span class="i">$CentralAtomMinHydrogenCount</span> = <span class="n">2</span><span class="sc">;</span>
|
|
|
3174 3161
|
|
|
3175 3162 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$CentralAtomMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3176 3163 <span class="s">}</span>
|
|
|
3177 3164
|
|
|
3178 3165 <span class="c"># Generate key 139 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
3179 3166 <span class="c"># presence in a molecule.</span>
|
|
|
3180 3167 <span class="c">#</span>
|
|
|
3181 3168 <span class="c"># Key 139 description: OH</span>
|
|
|
3182 3169 <span class="c">#</span>
|
|
|
3183 <a name="_Generate166KeySetKey139-"></a>3170 <span class="k">sub </span><span class="m">_Generate166KeySetKey139</span> <span class="s">{</span>
|
|
|
3184 3171 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3185 3172 <span class="k">my</span><span class="s">(</span><span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$IsInRing</span><span class="cm">,</span> <span class="i">$MinHydrogenCount</span><span class="s">)</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="n">1</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3186 3173
|
|
|
3187 3174 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomKeys</span><span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$IsInRing</span><span class="cm">,</span> <span class="i">$MinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3188 3175 <span class="s">}</span>
|
|
|
3189 3176
|
|
|
3190 3177 <span class="c"># Generate key 140 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
3191 3178 <span class="c"># presence in a molecule.</span>
|
|
|
3192 3179 <span class="c">#</span>
|
|
|
3193 3180 <span class="c"># Key 140 description: O > 3 (&...)</span>
|
|
|
3194 3181 <span class="c">#</span>
|
|
|
3195 <a name="_Generate166KeySetKey140-"></a>3182 <span class="k">sub </span><span class="m">_Generate166KeySetKey140</span> <span class="s">{</span>
|
|
|
3196 3183 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3197 3184 <span class="k">my</span><span class="s">(</span><span class="i">$MinKeyCount</span><span class="s">)</span> = <span class="n">4</span><span class="sc">;</span>
|
|
|
3198 3185
|
|
|
3199 3186 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomKeys</span><span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3200 3187 <span class="s">}</span>
|
|
|
3201 3188
|
|
|
3202 3189 <span class="c"># Generate key 141 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
3203 3190 <span class="c"># presence in a molecule.</span>
|
|
|
3204 3191 <span class="c">#</span>
|
|
|
3205 3192 <span class="c"># Key 141 description: CH3 > 2 (&...)</span>
|
|
|
3206 3193 <span class="c">#</span>
|
|
|
3207 <a name="_Generate166KeySetKey141-"></a>3194 <span class="k">sub </span><span class="m">_Generate166KeySetKey141</span> <span class="s">{</span>
|
|
|
3208 3195 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3209 3196 <span class="k">my</span><span class="s">(</span><span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$IsInRing</span><span class="cm">,</span> <span class="i">$MinHydrogenCount</span><span class="s">)</span> = <span class="s">(</span><span class="n">3</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="n">3</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3210 3197
|
|
|
3211 3198 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$IsInRing</span><span class="cm">,</span> <span class="i">$MinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3212 3199 <span class="s">}</span>
|
|
|
3213 3200
|
|
|
3214 3201 <span class="c"># Generate key 142 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
3215 3202 <span class="c"># presence in a molecule.</span>
|
|
|
3216 3203 <span class="c">#</span>
|
|
|
3217 3204 <span class="c"># Key 142 description: N > 1</span>
|
|
|
3218 3205 <span class="c">#</span>
|
|
|
3219 <a name="_Generate166KeySetKey142-"></a>3206 <span class="k">sub </span><span class="m">_Generate166KeySetKey142</span> <span class="s">{</span>
|
|
|
3220 3207 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3221 3208 <span class="k">my</span><span class="s">(</span><span class="i">$MinKeyCount</span><span class="s">)</span> = <span class="n">2</span><span class="sc">;</span>
|
|
|
3222 3209
|
|
|
3223 3210 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3224 3211 <span class="s">}</span>
|
|
|
3225 3212
|
|
|
3226 3213 <span class="c"># Generate key 143 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
3227 3214 <span class="c"># presence in a molecule.</span>
|
|
|
3228 3215 <span class="c">#</span>
|
|
|
3229 3216 <span class="c"># Key 143 description: A$A!O</span>
|
|
|
3230 3217 <span class="c">#</span>
|
|
|
3231 <a name="_Generate166KeySetKey143-"></a>3218 <span class="k">sub </span><span class="m">_Generate166KeySetKey143</span> <span class="s">{</span>
|
|
|
3232 3219 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3233 3220 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3234 3221
|
|
|
3235 3222 <span class="i">$CentralAtomSymbol</span> = <span class="q">'A'</span><span class="sc">;</span>
|
|
|
3236 3223 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'A'</span><span class="cm">,</span> <span class="q">'O'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3237 3224 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="q">'$'</span><span class="cm">,</span> <span class="q">'!'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3238 3225
|
|
|
3239 3226 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3240 3227 <span class="s">}</span>
|
|
|
3241 3228
|
|
|
3242 3229 <span class="c"># Generate key 144 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
3243 3230 <span class="c"># presence in a molecule.</span>
|
|
|
3244 3231 <span class="c">#</span>
|
|
|
3245 3232 <span class="c"># Key 144 description: Anot%A%Anot%A</span>
|
|
|
3246 3233 <span class="c">#</span>
|
|
|
3247 <a name="_Generate166KeySetKey144-"></a>3234 <span class="k">sub </span><span class="m">_Generate166KeySetKey144</span> <span class="s">{</span>
|
|
|
3248 3235 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3249 3236 <span class="k">my</span><span class="s">(</span><span class="i">$BondAtomSymbol1</span><span class="cm">,</span> <span class="i">$BondAtomSymbol2</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomsSymbols</span><span class="cm">,</span> <span class="i">@NbrAtomsBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3250 3237
|
|
|
3251 3238 <span class="s">(</span><span class="i">$BondAtomSymbol1</span><span class="cm">,</span> <span class="i">$BondAtomSymbol2</span><span class="s">)</span> = <span class="s">(</span><span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3252 3239 <span class="i">$BondSymbol</span> = <span class="q">'%'</span><span class="sc">;</span>
|
|
|
3253 3240
|
|
|
3254 3241 <span class="i">@NbrAtomsSymbols</span> = <span class="s">(</span><span class="s">[</span><span class="q">'A'</span><span class="s">]</span><span class="cm">,</span> <span class="s">[</span><span class="q">'A'</span><span class="s">]</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3255 3242 <span class="i">@NbrAtomsBondSymbols</span> = <span class="s">(</span><span class="s">[</span><span class="q">'not%'</span><span class="s">]</span><span class="cm">,</span> <span class="s">[</span><span class="q">'not%'</span><span class="s">]</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3256 3243 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondNeighborhoodKeys</span><span class="s">(</span><span class="i">$BondAtomSymbol1</span><span class="cm">,</span> <span class="i">$BondAtomSymbol2</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomsSymbols</span><span class="cm">,</span> \<span class="i">@NbrAtomsBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3257 3244 <span class="s">}</span>
|
|
|
3258 3245
|
|
|
3259 3246 <span class="c"># Generate key 145 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
3260 3247 <span class="c"># presence in a molecule.</span>
|
|
|
3261 3248 <span class="c">#</span>
|
|
|
3262 3249 <span class="c"># Key 145 description: 6M RING > 1</span>
|
|
|
3263 3250 <span class="c">#</span>
|
|
|
3264 <a name="_Generate166KeySetKey145-"></a>3251 <span class="k">sub </span><span class="m">_Generate166KeySetKey145</span> <span class="s">{</span>
|
|
|
3265 3252 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3266 3253 <span class="k">my</span><span class="s">(</span><span class="i">$Molecule</span><span class="cm">,</span> <span class="i">$KeyValue</span><span class="cm">,</span> <span class="i">$RingSize</span><span class="cm">,</span> <span class="i">$NumOfRings</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3267 3254
|
|
|
3268 3255 <span class="i">$RingSize</span> = <span class="n">6</span><span class="sc">;</span>
|
|
|
3269 3256 <span class="i">$Molecule</span> = <span class="i">$This</span><span class="i">->GetMolecule</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3270 3257 <span class="i">$NumOfRings</span> = <span class="i">$Molecule</span><span class="i">->GetNumOfRingsWithSize</span><span class="s">(</span><span class="i">$RingSize</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3271 3258
|
|
|
3272 3259 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">KeyBits</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
3273 3260 <span class="i">$KeyValue</span> = <span class="s">(</span><span class="i">$NumOfRings</span> > <span class="n">1</span><span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span>
|
|
|
3274 3261 <span class="s">}</span>
|
|
|
3275 3262 <span class="k">else</span> <span class="s">{</span>
|
|
|
3276 3263 <span class="i">$KeyValue</span> = <span class="i">$NumOfRings</span><span class="sc">;</span>
|
|
|
3277 3264 <span class="s">}</span>
|
|
|
3278 3265 <span class="k">return</span> <span class="i">$KeyValue</span><span class="sc">;</span>
|
|
|
3279 3266 <span class="s">}</span>
|
|
|
3280 3267
|
|
|
3281 3268 <span class="c"># Generate key 146 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
3282 3269 <span class="c"># presence in a molecule.</span>
|
|
|
3283 3270 <span class="c">#</span>
|
|
|
3284 3271 <span class="c"># Key 146 description: O > 2</span>
|
|
|
3285 3272 <span class="c">#</span>
|
|
|
3286 <a name="_Generate166KeySetKey146-"></a>3273 <span class="k">sub </span><span class="m">_Generate166KeySetKey146</span> <span class="s">{</span>
|
|
|
3287 3274 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3288 3275 <span class="k">my</span><span class="s">(</span><span class="i">$MinKeyCount</span><span class="s">)</span> = <span class="n">3</span><span class="sc">;</span>
|
|
|
3289 3276
|
|
|
3290 3277 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomKeys</span><span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3291 3278 <span class="s">}</span>
|
|
|
3292 3279
|
|
|
3293 3280 <span class="c"># Generate key 147 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
3294 3281 <span class="c"># presence in a molecule.</span>
|
|
|
3295 3282 <span class="c">#</span>
|
|
|
3296 3283 <span class="c"># Key 147 description: ACH2CH2A</span>
|
|
|
3297 3284 <span class="c">#</span>
|
|
|
3298 <a name="_Generate166KeySetKey147-"></a>3285 <span class="k">sub </span><span class="m">_Generate166KeySetKey147</span> <span class="s">{</span>
|
|
|
3299 3286 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3300 3287 <span class="k">my</span><span class="s">(</span><span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> <span class="i">@CentralAtomsBondSymbols</span><span class="cm">,</span> <span class="i">@CentralAtomsMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3301 3288
|
|
|
3302 3289 <span class="i">@CentralAtomsSymbols</span> = <span class="s">(</span><span class="q">'A'</span><span class="cm">,</span> <span class="q">'C'</span><span class="cm">,</span> <span class="q">'C'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3303 3290 <span class="i">@CentralAtomsBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3304 3291 <span class="i">@CentralAtomsMinHydrogenCount</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="n">2</span><span class="cm">,</span> <span class="n">2</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3305 3292
|
|
|
3306 3293 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectExtendedAtomNeighborhoodKeys</span><span class="s">(</span>\<span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> \<span class="i">@CentralAtomsBondSymbols</span><span class="cm">,</span> \<span class="i">@CentralAtomsMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3307 3294 <span class="s">}</span>
|
|
|
3308 3295
|
|
|
3309 3296 <span class="c"># Generate key 148 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
3310 3297 <span class="c"># presence in a molecule.</span>
|
|
|
3311 3298 <span class="c">#</span>
|
|
|
3312 3299 <span class="c"># Key 148 description: AQ(A)A</span>
|
|
|
3313 3300 <span class="c">#</span>
|
|
|
3314 <a name="_Generate166KeySetKey148-"></a>3301 <span class="k">sub </span><span class="m">_Generate166KeySetKey148</span> <span class="s">{</span>
|
|
|
3315 3302 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3316 3303 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3317 3304
|
|
|
3318 3305 <span class="i">$CentralAtomSymbol</span> = <span class="q">'Q'</span><span class="sc">;</span>
|
|
|
3319 3306 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3320 3307 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3321 3308
|
|
|
3322 3309 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3323 3310 <span class="s">}</span>
|
|
|
3324 3311
|
|
|
3325 3312 <span class="c"># Generate key 149 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
3326 3313 <span class="c"># presence in a molecule.</span>
|
|
|
3327 3314 <span class="c">#</span>
|
|
|
3328 3315 <span class="c"># Key 149 description: CH3 > 1</span>
|
|
|
3329 3316 <span class="c">#</span>
|
|
|
3330 <a name="_Generate166KeySetKey149-"></a>3317 <span class="k">sub </span><span class="m">_Generate166KeySetKey149</span> <span class="s">{</span>
|
|
|
3331 3318 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3332 3319 <span class="k">my</span><span class="s">(</span><span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$IsInRing</span><span class="cm">,</span> <span class="i">$MinHydrogenCount</span><span class="s">)</span> = <span class="s">(</span><span class="n">2</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="n">3</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3333 3320
|
|
|
3334 3321 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$IsInRing</span><span class="cm">,</span> <span class="i">$MinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3335 3322 <span class="s">}</span>
|
|
|
3336 3323
|
|
|
3337 3324 <span class="c"># Generate key 150 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
3338 3325 <span class="c"># presence in a molecule.</span>
|
|
|
3339 3326 <span class="c">#</span>
|
|
|
3340 3327 <span class="c"># Key 150 description: A!A$A!A</span>
|
|
|
3341 3328 <span class="c">#</span>
|
|
|
3342 <a name="_Generate166KeySetKey150-"></a>3329 <span class="k">sub </span><span class="m">_Generate166KeySetKey150</span> <span class="s">{</span>
|
|
|
3343 3330 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3344 3331 <span class="k">my</span><span class="s">(</span><span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> <span class="i">@CentralAtomsBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3345 3332
|
|
|
3346 3333 <span class="i">@CentralAtomsSymbols</span> = <span class="s">(</span><span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3347 3334 <span class="i">@CentralAtomsBondSymbols</span> = <span class="s">(</span><span class="q">'!'</span><span class="cm">,</span> <span class="q">'$'</span><span class="cm">,</span> <span class="q">'!'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3348 3335
|
|
|
3349 3336 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectExtendedAtomNeighborhoodKeys</span><span class="s">(</span>\<span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> \<span class="i">@CentralAtomsBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3350 3337 <span class="s">}</span>
|
|
|
3351 3338
|
|
|
3352 3339 <span class="c"># Generate key 151 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
3353 3340 <span class="c"># presence in a molecule.</span>
|
|
|
3354 3341 <span class="c">#</span>
|
|
|
3355 3342 <span class="c"># Key 151 description: NH</span>
|
|
|
3356 3343 <span class="c">#</span>
|
|
|
3357 <a name="_Generate166KeySetKey151-"></a>3344 <span class="k">sub </span><span class="m">_Generate166KeySetKey151</span> <span class="s">{</span>
|
|
|
3358 3345 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3359 3346 <span class="k">my</span><span class="s">(</span><span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$IsInRing</span><span class="cm">,</span> <span class="i">$MinHydrogenCount</span><span class="s">)</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="n">1</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3360 3347
|
|
|
3361 3348 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$IsInRing</span><span class="cm">,</span> <span class="i">$MinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3362 3349 <span class="s">}</span>
|
|
|
3363 3350
|
|
|
3364 3351 <span class="c"># Generate key 152 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
3365 3352 <span class="c"># presence in a molecule.</span>
|
|
|
3366 3353 <span class="c">#</span>
|
|
|
3367 3354 <span class="c"># Key 152 description: OC(C)C</span>
|
|
|
3368 3355 <span class="c">#</span>
|
|
|
3369 <a name="_Generate166KeySetKey152-"></a>3356 <span class="k">sub </span><span class="m">_Generate166KeySetKey152</span> <span class="s">{</span>
|
|
|
3370 3357 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3371 3358 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3372 3359
|
|
|
3373 3360 <span class="i">$CentralAtomSymbol</span> = <span class="q">'C'</span><span class="sc">;</span>
|
|
|
3374 3361 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'C'</span><span class="cm">,</span> <span class="q">'C'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3375 3362 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3376 3363
|
|
|
3377 3364 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3378 3365 <span class="s">}</span>
|
|
|
3379 3366
|
|
|
3380 3367 <span class="c"># Generate key 153 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
3381 3368 <span class="c"># presence in a molecule.</span>
|
|
|
3382 3369 <span class="c">#</span>
|
|
|
3383 3370 <span class="c"># Key 153 description: QCH2A</span>
|
|
|
3384 3371 <span class="c">#</span>
|
|
|
3385 <a name="_Generate166KeySetKey153-"></a>3372 <span class="k">sub </span><span class="m">_Generate166KeySetKey153</span> <span class="s">{</span>
|
|
|
3386 3373 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3387 3374 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">$CentralAtomMinHydrogenCount</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3388 3375
|
|
|
3389 3376 <span class="i">$CentralAtomSymbol</span> = <span class="q">'C'</span><span class="sc">;</span>
|
|
|
3390 3377 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'Q'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3391 3378 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3392 3379 <span class="i">$MinKeyCount</span> = <span class="k">undef</span><span class="sc">;</span>
|
|
|
3393 3380 <span class="i">$CentralAtomMinHydrogenCount</span> = <span class="n">2</span><span class="sc">;</span>
|
|
|
3394 3381
|
|
|
3395 3382 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$CentralAtomMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3396 3383 <span class="s">}</span>
|
|
|
3397 3384
|
|
|
3398 3385 <span class="c"># Generate key 154 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
3399 3386 <span class="c"># presence in a molecule.</span>
|
|
|
3400 3387 <span class="c">#</span>
|
|
|
3401 3388 <span class="c"># Key 154 description: C=O</span>
|
|
|
3402 3389 <span class="c">#</span>
|
|
|
3403 <a name="_Generate166KeySetKey154-"></a>3390 <span class="k">sub </span><span class="m">_Generate166KeySetKey154</span> <span class="s">{</span>
|
|
|
3404 3391 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3405 3392 <span class="k">my</span><span class="s">(</span><span class="i">$BondOrder</span><span class="s">)</span> = <span class="n">2</span><span class="sc">;</span>
|
|
|
3406 3393
|
|
|
3407 3394 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'O'</span><span class="cm">,</span> <span class="i">$BondOrder</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3408 3395 <span class="s">}</span>
|
|
|
3409 3396
|
|
|
3410 3397 <span class="c"># Generate key 155 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
3411 3398 <span class="c"># presence in a molecule.</span>
|
|
|
3412 3399 <span class="c">#</span>
|
|
|
3413 3400 <span class="c"># Key 155 description: A!CH2!A</span>
|
|
|
3414 3401 <span class="c">#</span>
|
|
|
3415 <a name="_Generate166KeySetKey155-"></a>3402 <span class="k">sub </span><span class="m">_Generate166KeySetKey155</span> <span class="s">{</span>
|
|
|
3416 3403 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3417 3404 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">$CentralAtomMinHydrogenCount</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3418 3405
|
|
|
3419 3406 <span class="i">$CentralAtomSymbol</span> = <span class="q">'C'</span><span class="sc">;</span>
|
|
|
3420 3407 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3421 3408 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="q">'!'</span><span class="cm">,</span> <span class="q">'!'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3422 3409 <span class="i">$MinKeyCount</span> = <span class="k">undef</span><span class="sc">;</span>
|
|
|
3423 3410 <span class="i">$CentralAtomMinHydrogenCount</span> = <span class="n">2</span><span class="sc">;</span>
|
|
|
3424 3411
|
|
|
3425 3412 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$CentralAtomMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3426 3413 <span class="s">}</span>
|
|
|
3427 3414
|
|
|
3428 3415 <span class="c"># Generate key 156 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
3429 3416 <span class="c"># presence in a molecule.</span>
|
|
|
3430 3417 <span class="c">#</span>
|
|
|
3431 3418 <span class="c"># Key 156 description: NA(A)A</span>
|
|
|
3432 3419 <span class="c">#</span>
|
|
|
3433 <a name="_Generate166KeySetKey156-"></a>3420 <span class="k">sub </span><span class="m">_Generate166KeySetKey156</span> <span class="s">{</span>
|
|
|
3434 3421 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3435 3422 <span class="k">my</span><span class="s">(</span><span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> <span class="i">@CentralAtomsBondSymbols</span><span class="cm">,</span> <span class="i">@CentralAtomsMinHydrogenCount</span><span class="cm">,</span> <span class="i">@CentralAtomNbrsAtomSymbols</span><span class="cm">,</span> <span class="i">@CentralAtomNbrsBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3436 3423
|
|
|
3437 3424 <span class="i">@CentralAtomsSymbols</span> = <span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3438 3425 <span class="i">@CentralAtomsBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3439 3426 <span class="i">@CentralAtomsMinHydrogenCount</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3440 3427
|
|
|
3441 3428 <span class="i">@CentralAtomNbrsAtomSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="s">[</span><span class="q">'A'</span><span class="s">]</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3442 3429 <span class="i">@CentralAtomNbrsBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3443 3430 <span class="i">$MinKeyCount</span> = <span class="k">undef</span><span class="sc">;</span>
|
|
|
3444 3431
|
|
|
3445 3432 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectExtendedAtomNeighborhoodKeys</span><span class="s">(</span>\<span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> \<span class="i">@CentralAtomsBondSymbols</span><span class="cm">,</span> \<span class="i">@CentralAtomsMinHydrogenCount</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> \<span class="i">@CentralAtomNbrsAtomSymbols</span><span class="cm">,</span> \<span class="i">@CentralAtomNbrsBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3446 3433 <span class="s">}</span>
|
|
|
3447 3434
|
|
|
3448 3435 <span class="c"># Generate key 157 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
3449 3436 <span class="c"># presence in a molecule.</span>
|
|
|
3450 3437 <span class="c">#</span>
|
|
|
3451 3438 <span class="c"># Key 157 description: C-O</span>
|
|
|
3452 3439 <span class="c">#</span>
|
|
|
3453 <a name="_Generate166KeySetKey157-"></a>3440 <span class="k">sub </span><span class="m">_Generate166KeySetKey157</span> <span class="s">{</span>
|
|
|
3454 3441 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3455 3442 <span class="k">my</span><span class="s">(</span><span class="i">$BondOrder</span><span class="s">)</span> = <span class="n">1</span><span class="sc">;</span>
|
|
|
3456 3443
|
|
|
3457 3444 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'O'</span><span class="cm">,</span> <span class="i">$BondOrder</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3458 3445 <span class="s">}</span>
|
|
|
3459 3446
|
|
|
3460 3447 <span class="c"># Generate key 158 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
3461 3448 <span class="c"># presence in a molecule.</span>
|
|
|
3462 3449 <span class="c">#</span>
|
|
|
3463 3450 <span class="c"># Key 158 description: C-N</span>
|
|
|
3464 3451 <span class="c">#</span>
|
|
|
3465 <a name="_Generate166KeySetKey158-"></a>3452 <span class="k">sub </span><span class="m">_Generate166KeySetKey158</span> <span class="s">{</span>
|
|
|
3466 3453 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3467 3454 <span class="k">my</span><span class="s">(</span><span class="i">$BondOrder</span><span class="s">)</span> = <span class="n">1</span><span class="sc">;</span>
|
|
|
3468 3455
|
|
|
3469 3456 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'N'</span><span class="cm">,</span> <span class="i">$BondOrder</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3470 3457 <span class="s">}</span>
|
|
|
3471 3458
|
|
|
3472 3459 <span class="c"># Generate key 159 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
3473 3460 <span class="c"># presence in a molecule.</span>
|
|
|
3474 3461 <span class="c">#</span>
|
|
|
3475 3462 <span class="c"># Key 159 description: O > 1</span>
|
|
|
3476 3463 <span class="c">#</span>
|
|
|
3477 <a name="_Generate166KeySetKey159-"></a>3464 <span class="k">sub </span><span class="m">_Generate166KeySetKey159</span> <span class="s">{</span>
|
|
|
3478 3465 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3479 3466 <span class="k">my</span><span class="s">(</span><span class="i">$MinKeyCount</span><span class="s">)</span> = <span class="n">2</span><span class="sc">;</span>
|
|
|
3480 3467
|
|
|
3481 3468 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomKeys</span><span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3482 3469 <span class="s">}</span>
|
|
|
3483 3470
|
|
|
3484 3471 <span class="c"># Generate key 160 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
3485 3472 <span class="c"># presence in a molecule.</span>
|
|
|
3486 3473 <span class="c">#</span>
|
|
|
3487 3474 <span class="c"># Key 160 description: CH3</span>
|
|
|
3488 3475 <span class="c">#</span>
|
|
|
3489 <a name="_Generate166KeySetKey160-"></a>3476 <span class="k">sub </span><span class="m">_Generate166KeySetKey160</span> <span class="s">{</span>
|
|
|
3490 3477 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3491 3478 <span class="k">my</span><span class="s">(</span><span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$IsInRing</span><span class="cm">,</span> <span class="i">$MinHydrogenCount</span><span class="s">)</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="n">3</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3492 3479
|
|
|
3493 3480 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$IsInRing</span><span class="cm">,</span> <span class="i">$MinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3494 3481 <span class="s">}</span>
|
|
|
3495 3482
|
|
|
3496 3483 <span class="c"># Generate key 161 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
3497 3484 <span class="c"># presence in a molecule.</span>
|
|
|
3498 3485 <span class="c">#</span>
|
|
|
3499 3486 <span class="c"># Key 161 description: N</span>
|
|
|
3500 3487 <span class="c">#</span>
|
|
|
3501 <a name="_Generate166KeySetKey161-"></a>3488 <span class="k">sub </span><span class="m">_Generate166KeySetKey161</span> <span class="s">{</span>
|
|
|
3502 3489 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3503 3490
|
|
|
3504 3491 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomKeys</span><span class="s">(</span><span class="q">'N'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3505 3492 <span class="s">}</span>
|
|
|
3506 3493
|
|
|
3507 3494 <span class="c"># Generate key 162 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
3508 3495 <span class="c"># presence in a molecule.</span>
|
|
|
3509 3496 <span class="c">#</span>
|
|
|
3510 3497 <span class="c"># Key 162 description: AROMATIC</span>
|
|
|
3511 3498 <span class="c">#</span>
|
|
|
3512 <a name="_Generate166KeySetKey162-"></a>3499 <span class="k">sub </span><span class="m">_Generate166KeySetKey162</span> <span class="s">{</span>
|
|
|
3513 3500 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3514 3501 <span class="k">my</span><span class="s">(</span><span class="i">$Atom</span><span class="cm">,</span> <span class="i">$Molecule</span><span class="cm">,</span> <span class="i">$KeyValue</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3515 3502
|
|
|
3516 3503 <span class="c"># Check molecule aromatic property...</span>
|
|
|
3517 3504 <span class="i">$Molecule</span> = <span class="i">$This</span><span class="i">->GetMolecule</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3518 3505 <span class="k">if</span> <span class="s">(</span><span class="i">$Molecule</span><span class="i">->IsAromatic</span><span class="s">(</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
3519 3506 <span class="k">return</span> <span class="n">1</span><span class="sc">;</span>
|
|
|
3520 3507 <span class="s">}</span>
|
|
|
3521 3508
|
|
|
3522 3509 <span class="c"># Check aromatic property of each atom...</span>
|
|
|
3523 3510 <span class="i">$KeyValue</span> = <span class="n">1</span><span class="sc">;</span>
|
|
|
3524 3511 <span class="j">ATOM:</span> <span class="k">for</span> <span class="i">$Atom</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$This</span>->{<span class="w">Atoms</span>}}<span class="s">)</span> <span class="s">{</span>
|
|
|
3525 3512 <span class="k">if</span> <span class="s">(</span>!<span class="i">$Atom</span><span class="i">->IsAromatic</span><span class="s">(</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
3526 3513 <span class="i">$KeyValue</span> = <span class="n">0</span><span class="sc">;</span>
|
|
|
3527 3514 <span class="k">last</span> <span class="j">ATOM</span><span class="sc">;</span>
|
|
|
3528 3515 <span class="s">}</span>
|
|
|
3529 3516 <span class="s">}</span>
|
|
|
3530 3517 <span class="k">return</span> <span class="i">$KeyValue</span><span class="sc">;</span>
|
|
|
3531 3518 <span class="s">}</span>
|
|
|
3532 3519
|
|
|
3533 3520 <span class="c"># Generate key 163 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
3534 3521 <span class="c"># presence in a molecule.</span>
|
|
|
3535 3522 <span class="c">#</span>
|
|
|
3536 3523 <span class="c"># Key 163 description: 6M RING</span>
|
|
|
3537 3524 <span class="c">#</span>
|
|
|
3538 <a name="_Generate166KeySetKey163-"></a>3525 <span class="k">sub </span><span class="m">_Generate166KeySetKey163</span> <span class="s">{</span>
|
|
|
3539 3526 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3540 3527 <span class="k">my</span><span class="s">(</span><span class="i">$Molecule</span><span class="cm">,</span> <span class="i">$KeyValue</span><span class="cm">,</span> <span class="i">$RingSize</span><span class="cm">,</span> <span class="i">$NumOfRings</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3541 3528
|
|
|
3542 3529 <span class="i">$RingSize</span> = <span class="n">6</span><span class="sc">;</span>
|
|
|
3543 3530 <span class="i">$Molecule</span> = <span class="i">$This</span><span class="i">->GetMolecule</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3544 3531 <span class="i">$NumOfRings</span> = <span class="i">$Molecule</span><span class="i">->GetNumOfRingsWithSize</span><span class="s">(</span><span class="i">$RingSize</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3545 3532
|
|
|
3546 3533 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">KeyBits</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
3547 3534 <span class="i">$KeyValue</span> = <span class="i">$NumOfRings</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span>
|
|
|
3548 3535 <span class="s">}</span>
|
|
|
3549 3536 <span class="k">else</span> <span class="s">{</span>
|
|
|
3550 3537 <span class="i">$KeyValue</span> = <span class="i">$NumOfRings</span><span class="sc">;</span>
|
|
|
3551 3538 <span class="s">}</span>
|
|
|
3552 3539 <span class="k">return</span> <span class="i">$KeyValue</span><span class="sc">;</span>
|
|
|
3553 3540 <span class="s">}</span>
|
|
|
3554 3541
|
|
|
3555 3542 <span class="c"># Generate key 164 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
3556 3543 <span class="c"># presence in a molecule.</span>
|
|
|
3557 3544 <span class="c">#</span>
|
|
|
3558 3545 <span class="c"># Key 164 description: O</span>
|
|
|
3559 3546 <span class="c">#</span>
|
|
|
3560 <a name="_Generate166KeySetKey164-"></a>3547 <span class="k">sub </span><span class="m">_Generate166KeySetKey164</span> <span class="s">{</span>
|
|
|
3561 3548 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3562 3549
|
|
|
3563 3550 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomKeys</span><span class="s">(</span><span class="q">'O'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3564 3551 <span class="s">}</span>
|
|
|
3565 3552
|
|
|
3566 3553 <span class="c"># Generate key 165 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
3567 3554 <span class="c"># presence in a molecule.</span>
|
|
|
3568 3555 <span class="c">#</span>
|
|
|
3569 3556 <span class="c"># Key 165 description: RING</span>
|
|
|
3570 3557 <span class="c">#</span>
|
|
|
3571 <a name="_Generate166KeySetKey165-"></a>3558 <span class="k">sub </span><span class="m">_Generate166KeySetKey165</span> <span class="s">{</span>
|
|
|
3572 3559 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3573 3560 <span class="k">my</span><span class="s">(</span><span class="i">$Molecule</span><span class="cm">,</span> <span class="i">$KeyValue</span><span class="cm">,</span> <span class="i">$NumOfRings</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3574 3561
|
|
|
3575 3562 <span class="i">$Molecule</span> = <span class="i">$This</span><span class="i">->GetMolecule</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3576 3563 <span class="i">$NumOfRings</span> = <span class="i">$Molecule</span><span class="i">->GetNumOfRings</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3577 3564
|
|
|
3578 3565 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">KeyBits</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
3579 3566 <span class="i">$KeyValue</span> = <span class="i">$NumOfRings</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span>
|
|
|
3580 3567 <span class="s">}</span>
|
|
|
3581 3568 <span class="k">else</span> <span class="s">{</span>
|
|
|
3582 3569 <span class="i">$KeyValue</span> = <span class="i">$NumOfRings</span><span class="sc">;</span>
|
|
|
3583 3570 <span class="s">}</span>
|
|
|
3584 3571 <span class="k">return</span> <span class="i">$KeyValue</span><span class="sc">;</span>
|
|
|
3585 3572 <span class="s">}</span>
|
|
|
3586 3573
|
|
|
3587 3574 <span class="c"># Generate key 166 value as 1/0 indicating its presence/absence or count of its</span>
|
|
|
3588 3575 <span class="c"># presence in a molecule.</span>
|
|
|
3589 3576 <span class="c">#</span>
|
|
|
3590 3577 <span class="c"># Key 166 description: FRAGMENTS</span>
|
|
|
3591 3578 <span class="c">#</span>
|
|
|
3592 <a name="_Generate166KeySetKey166-"></a>3579 <span class="k">sub </span><span class="m">_Generate166KeySetKey166</span> <span class="s">{</span>
|
|
|
3593 3580 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3594 3581 <span class="k">my</span><span class="s">(</span><span class="i">$Molecule</span><span class="cm">,</span> <span class="i">$KeyValue</span><span class="cm">,</span> <span class="i">$NumOfComponents</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3595 3582
|
|
|
3596 3583 <span class="i">$Molecule</span> = <span class="i">$This</span><span class="i">->GetMolecule</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3597 3584 <span class="i">$NumOfComponents</span> = <span class="i">$Molecule</span><span class="i">->GetNumOfConnectedComponents</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3598 3585
|
|
|
3599 3586 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">KeyBits</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
3600 3587 <span class="i">$KeyValue</span> = <span class="s">(</span><span class="i">$NumOfComponents</span> > <span class="n">1</span><span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span>
|
|
|
3601 3588 <span class="s">}</span>
|
|
|
3602 3589 <span class="k">else</span> <span class="s">{</span>
|
|
|
3603 3590 <span class="i">$KeyValue</span> = <span class="i">$NumOfComponents</span><span class="sc">;</span>
|
|
|
3604 3591 <span class="s">}</span>
|
|
|
3605 3592 <span class="k">return</span> <span class="i">$KeyValue</span><span class="sc">;</span>
|
|
|
3606 3593 <span class="s">}</span>
|
|
|
3607 3594
|
|
|
3608 3595 <span class="c">##################################</span>
|
|
|
3609 3596 <span class="c">#</span>
|
|
|
3610 3597 <span class="c"># Implementation of MDL MACCS 322 keys...</span>
|
|
|
3611 3598 <span class="c">#</span>
|
|
|
3612 3599 <span class="c">##################################</span>
|
|
|
3613 3600
|
|
|
3614 3601 <span class="c"># Generate 322 keyset key 1 value as 1/0 indicating its presence/absence or</span>
|
|
|
3615 3602 <span class="c"># count of its presence in a molecule.</span>
|
|
|
3616 3603 <span class="c">#</span>
|
|
|
3617 3604 <span class="c"># Key 1 description: A(AAA) or AA(A)A - atom with at least three neighbors</span>
|
|
|
3618 3605 <span class="c">#</span>
|
|
|
3619 <a name="_Generate322KeySetKey1-"></a>3606 <span class="k">sub </span><span class="m">_Generate322KeySetKey1</span> <span class="s">{</span>
|
|
|
3620 3607 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3621 3608 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3622 3609
|
|
|
3623 3610 <span class="i">$CentralAtomSymbol</span> = <span class="q">'A'</span><span class="sc">;</span>
|
|
|
3624 3611 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3625 3612 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3626 3613
|
|
|
3627 3614 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3628 3615 <span class="s">}</span>
|
|
|
3629 3616
|
|
|
3630 3617 <span class="c"># Generate 322 keyset key 2 value as 1/0 indicating its presence/absence or</span>
|
|
|
3631 3618 <span class="c"># count of its presence in a molecule.</span>
|
|
|
3632 3619 <span class="c">#</span>
|
|
|
3633 3620 <span class="c"># Key 2 description: Q - heteroatom</span>
|
|
|
3634 3621 <span class="c">#</span>
|
|
|
3635 <a name="_Generate322KeySetKey2-"></a>3622 <span class="k">sub </span><span class="m">_Generate322KeySetKey2</span> <span class="s">{</span>
|
|
|
3636 3623 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3637 3624
|
|
|
3638 3625 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomKeys</span><span class="s">(</span><span class="q">'Q'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3639 3626 <span class="s">}</span>
|
|
|
3640 3627
|
|
|
3641 3628 <span class="c"># Generate 322 keyset key 3 value as 1/0 indicating its presence/absence or</span>
|
|
|
3642 3629 <span class="c"># count of its presence in a molecule.</span>
|
|
|
3643 3630 <span class="c">#</span>
|
|
|
3644 3631 <span class="c"># Key 3 description: Anot%not-A - atom involved in one or more multiple bonds, not aromatic</span>
|
|
|
3645 3632 <span class="c">#</span>
|
|
|
3646 <a name="_Generate322KeySetKey3-"></a>3633 <span class="k">sub </span><span class="m">_Generate322KeySetKey3</span> <span class="s">{</span>
|
|
|
3647 3634 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3648 3635 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'not%not-'</span><span class="sc">;</span>
|
|
|
3649 3636
|
|
|
3650 3637 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3651 3638 <span class="s">}</span>
|
|
|
3652 3639
|
|
|
3653 3640 <span class="c"># Generate 322 keyset key 4 value as 1/0 indicating its presence/absence or</span>
|
|
|
3654 3641 <span class="c"># count of its presence in a molecule.</span>
|
|
|
3655 3642 <span class="c">#</span>
|
|
|
3656 3643 <span class="c"># Key 4 description: A(AAAA) or AA(A)(A)A - atom with at least four neighbors</span>
|
|
|
3657 3644 <span class="c">#</span>
|
|
|
3658 <a name="_Generate322KeySetKey4-"></a>3645 <span class="k">sub </span><span class="m">_Generate322KeySetKey4</span> <span class="s">{</span>
|
|
|
3659 3646 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3660 3647 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3661 3648
|
|
|
3662 3649 <span class="i">$CentralAtomSymbol</span> = <span class="q">'A'</span><span class="sc">;</span>
|
|
|
3663 3650 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3664 3651 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3665 3652
|
|
|
3666 3653 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3667 3654 <span class="s">}</span>
|
|
|
3668 3655
|
|
|
3669 3656 <span class="c"># Generate 322 keyset key 5 value as 1/0 indicating its presence/absence or</span>
|
|
|
3670 3657 <span class="c"># count of its presence in a molecule.</span>
|
|
|
3671 3658 <span class="c">#</span>
|
|
|
3672 3659 <span class="c"># Key 5 description: A(QQ) or QA(Q) - atom with at least two heteroatom neighbors</span>
|
|
|
3673 3660 <span class="c">#</span>
|
|
|
3674 <a name="_Generate322KeySetKey5-"></a>3661 <span class="k">sub </span><span class="m">_Generate322KeySetKey5</span> <span class="s">{</span>
|
|
|
3675 3662 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3676 3663 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3677 3664
|
|
|
3678 3665 <span class="i">$CentralAtomSymbol</span> = <span class="q">'A'</span><span class="sc">;</span>
|
|
|
3679 3666 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'Q'</span><span class="cm">,</span> <span class="q">'Q'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3680 3667 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3681 3668
|
|
|
3682 3669 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3683 3670 <span class="s">}</span>
|
|
|
3684 3671
|
|
|
3685 3672 <span class="c"># Generate 322 keyset key 6 value as 1/0 indicating its presence/absence or</span>
|
|
|
3686 3673 <span class="c"># count of its presence in a molecule.</span>
|
|
|
3687 3674 <span class="c">#</span>
|
|
|
3688 3675 <span class="c"># Key 6 description: A(QQQ) or QA(Q)Q - atom with at least three heteroatom neighbors</span>
|
|
|
3689 3676 <span class="c">#</span>
|
|
|
3690 <a name="_Generate322KeySetKey6-"></a>3677 <span class="k">sub </span><span class="m">_Generate322KeySetKey6</span> <span class="s">{</span>
|
|
|
3691 3678 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3692 3679 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3693 3680
|
|
|
3694 3681 <span class="i">$CentralAtomSymbol</span> = <span class="q">'A'</span><span class="sc">;</span>
|
|
|
3695 3682 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'Q'</span><span class="cm">,</span> <span class="q">'Q'</span><span class="cm">,</span> <span class="q">'Q'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3696 3683 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3697 3684
|
|
|
3698 3685 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3699 3686 <span class="s">}</span>
|
|
|
3700 3687
|
|
|
3701 3688 <span class="c"># Generate 322 keyset key 7 value as 1/0 indicating its presence/absence or</span>
|
|
|
3702 3689 <span class="c"># count of its presence in a molecule.</span>
|
|
|
3703 3690 <span class="c">#</span>
|
|
|
3704 3691 <span class="c"># Key 7 description: QH - heteroatom with at least one hydrogen attached</span>
|
|
|
3705 3692 <span class="c">#</span>
|
|
|
3706 <a name="_Generate322KeySetKey7-"></a>3693 <span class="k">sub </span><span class="m">_Generate322KeySetKey7</span> <span class="s">{</span>
|
|
|
3707 3694 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3708 3695 <span class="k">my</span><span class="s">(</span><span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$IsInRing</span><span class="cm">,</span> <span class="i">$MinHydrogenCount</span><span class="s">)</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="n">1</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3709 3696
|
|
|
3710 3697 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomKeys</span><span class="s">(</span><span class="q">'Q'</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$IsInRing</span><span class="cm">,</span> <span class="i">$MinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3711 3698 <span class="s">}</span>
|
|
|
3712 3699
|
|
|
3713 3700 <span class="c"># Generate 322 keyset key 8 value as 1/0 indicating its presence/absence or</span>
|
|
|
3714 3701 <span class="c"># count of its presence in a molecule.</span>
|
|
|
3715 3702 <span class="c">#</span>
|
|
|
3716 3703 <span class="c"># Key 8 description: CH2(AA) or ACH2A - carbon with at least two single bonds and at least two hydrogens attached</span>
|
|
|
3717 3704 <span class="c">#</span>
|
|
|
3718 <a name="_Generate322KeySetKey8-"></a>3705 <span class="k">sub </span><span class="m">_Generate322KeySetKey8</span> <span class="s">{</span>
|
|
|
3719 3706 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3720 3707 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">$CentralAtomMinHydrogenCount</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3721 3708
|
|
|
3722 3709 <span class="i">$CentralAtomSymbol</span> = <span class="q">'C'</span><span class="sc">;</span>
|
|
|
3723 3710 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3724 3711 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3725 3712 <span class="i">$MinKeyCount</span> = <span class="k">undef</span><span class="sc">;</span>
|
|
|
3726 3713 <span class="i">$CentralAtomMinHydrogenCount</span> = <span class="n">2</span><span class="sc">;</span>
|
|
|
3727 3714
|
|
|
3728 3715 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$CentralAtomMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3729 3716 <span class="s">}</span>
|
|
|
3730 3717
|
|
|
3731 3718 <span class="c"># Generate 322 keyset key 9 value as 1/0 indicating its presence/absence or</span>
|
|
|
3732 3719 <span class="c"># count of its presence in a molecule.</span>
|
|
|
3733 3720 <span class="c">#</span>
|
|
|
3734 3721 <span class="c"># Key 9 description: CH3(A) or ACH3 - carbon with at least one single bond and at least three hydrogens attached</span>
|
|
|
3735 3722 <span class="c">#</span>
|
|
|
3736 <a name="_Generate322KeySetKey9-"></a>3723 <span class="k">sub </span><span class="m">_Generate322KeySetKey9</span> <span class="s">{</span>
|
|
|
3737 3724 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3738 3725 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">$CentralAtomMinHydrogenCount</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3739 3726
|
|
|
3740 3727 <span class="i">$CentralAtomSymbol</span> = <span class="q">'C'</span><span class="sc">;</span>
|
|
|
3741 3728 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3742 3729 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3743 3730 <span class="i">$MinKeyCount</span> = <span class="k">undef</span><span class="sc">;</span>
|
|
|
3744 3731 <span class="i">$CentralAtomMinHydrogenCount</span> = <span class="n">3</span><span class="sc">;</span>
|
|
|
3745 3732
|
|
|
3746 3733 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$CentralAtomMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3747 3734 <span class="s">}</span>
|
|
|
3748 3735
|
|
|
3749 3736 <span class="c"># Generate 322 keyset key 10 value as 1/0 indicating its presence/absence or</span>
|
|
|
3750 3737 <span class="c"># count of its presence in a molecule.</span>
|
|
|
3751 3738 <span class="c">#</span>
|
|
|
3752 3739 <span class="c"># Key 10 description: Halogen</span>
|
|
|
3753 3740 <span class="c">#</span>
|
|
|
3754 <a name="_Generate322KeySetKey10-"></a>3741 <span class="k">sub </span><span class="m">_Generate322KeySetKey10</span> <span class="s">{</span>
|
|
|
3755 3742 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3756 3743
|
|
|
3757 3744 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomKeys</span><span class="s">(</span><span class="q">'X'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3758 3745 <span class="s">}</span>
|
|
|
3759 3746
|
|
|
3760 3747 <span class="c"># Generate 322 keyset key 11 value as 1/0 indicating its presence/absence or</span>
|
|
|
3761 3748 <span class="c"># count of its presence in a molecule.</span>
|
|
|
3762 3749 <span class="c">#</span>
|
|
|
3763 3750 <span class="c"># Key 11 description: A(-A-A-A) or A-A(-A)-A - atom has at least three single bonds</span>
|
|
|
3764 3751 <span class="c">#</span>
|
|
|
3765 <a name="_Generate322KeySetKey11-"></a>3752 <span class="k">sub </span><span class="m">_Generate322KeySetKey11</span> <span class="s">{</span>
|
|
|
3766 3753 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3767 3754 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3768 3755
|
|
|
3769 3756 <span class="i">$CentralAtomSymbol</span> = <span class="q">'A'</span><span class="sc">;</span>
|
|
|
3770 3757 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3771 3758 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="q">'-'</span><span class="cm">,</span> <span class="q">'-'</span><span class="cm">,</span> <span class="q">'-'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3772 3759
|
|
|
3773 3760 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3774 3761 <span class="s">}</span>
|
|
|
3775 3762
|
|
|
3776 3763 <span class="c"># Generate 322 keyset key 12 value as 1/0 indicating its presence/absence or</span>
|
|
|
3777 3764 <span class="c"># count of its presence in a molecule.</span>
|
|
|
3778 3765 <span class="c">#</span>
|
|
|
3779 3766 <span class="c"># Key 12 description: AAAAAA@1 >= 2 - atom is in at least two different six-membered rings</span>
|
|
|
3780 3767 <span class="c">#</span>
|
|
|
3781 <a name="_Generate322KeySetKey12-"></a>3768 <span class="k">sub </span><span class="m">_Generate322KeySetKey12</span> <span class="s">{</span>
|
|
|
3782 3769 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3783 3770 <span class="k">my</span><span class="s">(</span><span class="i">$Atom</span><span class="cm">,</span> <span class="i">$KeyValue</span><span class="cm">,</span> <span class="i">$RingSize</span><span class="cm">,</span> <span class="i">$NumOfRings</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3784 3771
|
|
|
3785 3772 <span class="i">$RingSize</span> = <span class="n">6</span><span class="sc">;</span>
|
|
|
3786 3773 <span class="i">$KeyValue</span> = <span class="n">0</span><span class="sc">;</span>
|
|
|
3787 3774
|
|
|
3788 3775 <span class="j">ATOM:</span> <span class="k">for</span> <span class="i">$Atom</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$This</span>->{<span class="w">Atoms</span>}}<span class="s">)</span> <span class="s">{</span>
|
|
|
3789 3776 <span class="k">if</span> <span class="s">(</span>!<span class="i">$This</span><span class="i">->_IsAtom</span><span class="s">(</span><span class="i">$Atom</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
3790 3777 <span class="k">next</span> <span class="j">ATOM</span><span class="sc">;</span>
|
|
|
3791 3778 <span class="s">}</span>
|
|
|
3792 3779 <span class="i">$NumOfRings</span> = <span class="i">$Atom</span><span class="i">->GetNumOfRingsWithSize</span><span class="s">(</span><span class="i">$RingSize</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3793 3780 <span class="k">if</span> <span class="s">(</span><span class="i">$NumOfRings</span> >= <span class="n">2</span><span class="s">)</span> <span class="s">{</span>
|
|
|
3794 3781 <span class="i">$KeyValue</span>++<span class="sc">;</span>
|
|
|
3795 3782 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">KeyBits</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
3796 3783 <span class="i">$KeyValue</span> = <span class="n">1</span><span class="sc">;</span>
|
|
|
3797 3784 <span class="k">last</span> <span class="j">ATOM</span><span class="sc">;</span>
|
|
|
3798 3785 <span class="s">}</span>
|
|
|
3799 3786 <span class="s">}</span>
|
|
|
3800 3787 <span class="s">}</span>
|
|
|
3801 3788 <span class="k">return</span> <span class="i">$KeyValue</span><span class="sc">;</span>
|
|
|
3802 3789 <span class="s">}</span>
|
|
|
3803 3790
|
|
|
3804 3791 <span class="c"># Generate 322 keyset key 13 value as 1/0 indicating its presence/absence or</span>
|
|
|
3805 3792 <span class="c"># count of its presence in a molecule.</span>
|
|
|
3806 3793 <span class="c">#</span>
|
|
|
3807 3794 <span class="c"># Key 13 description: A($A$A$A) or A$A($A)$A - atom has more than two ring bonds (at least three ring bonds)</span>
|
|
|
3808 3795 <span class="c">#</span>
|
|
|
3809 <a name="_Generate322KeySetKey13-"></a>3796 <span class="k">sub </span><span class="m">_Generate322KeySetKey13</span> <span class="s">{</span>
|
|
|
3810 3797 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3811 3798 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3812 3799
|
|
|
3813 3800 <span class="i">$CentralAtomSymbol</span> = <span class="q">'A'</span><span class="sc">;</span>
|
|
|
3814 3801 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3815 3802 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="q">'$'</span><span class="cm">,</span> <span class="q">'$'</span><span class="cm">,</span> <span class="q">'$'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3816 3803
|
|
|
3817 3804 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3818 3805 <span class="s">}</span>
|
|
|
3819 3806
|
|
|
3820 3807 <span class="c"># Generate 322 keyset key 14 value as 1/0 indicating its presence/absence or</span>
|
|
|
3821 3808 <span class="c"># count of its presence in a molecule.</span>
|
|
|
3822 3809 <span class="c">#</span>
|
|
|
3823 3810 <span class="c"># Key 14 description: A$A!A$A - atom is at a ring/chain boundary. When a comparison is</span>
|
|
|
3824 3811 <span class="c"># done with another atom the path passes through the chain bond.</span>
|
|
|
3825 3812 <span class="c">#</span>
|
|
|
3826 <a name="_Generate322KeySetKey14-"></a>3813 <span class="k">sub </span><span class="m">_Generate322KeySetKey14</span> <span class="s">{</span>
|
|
|
3827 3814 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3828 3815 <span class="k">my</span><span class="s">(</span><span class="i">$BondAtomSymbol1</span><span class="cm">,</span> <span class="i">$BondAtomSymbol2</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomsSymbols</span><span class="cm">,</span> <span class="i">@NbrAtomsBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3829 3816
|
|
|
3830 3817 <span class="s">(</span><span class="i">$BondAtomSymbol1</span><span class="cm">,</span> <span class="i">$BondAtomSymbol2</span><span class="s">)</span> = <span class="s">(</span><span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3831 3818 <span class="i">$BondSymbol</span> = <span class="q">'!'</span><span class="sc">;</span>
|
|
|
3832 3819
|
|
|
3833 3820 <span class="i">@NbrAtomsSymbols</span> = <span class="s">(</span><span class="s">[</span><span class="q">'A'</span><span class="s">]</span><span class="cm">,</span> <span class="s">[</span><span class="q">'A'</span><span class="s">]</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3834 3821 <span class="i">@NbrAtomsBondSymbols</span> = <span class="s">(</span><span class="s">[</span><span class="q">'$'</span><span class="s">]</span><span class="cm">,</span> <span class="s">[</span><span class="q">'$'</span><span class="s">]</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3835 3822 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondNeighborhoodKeys</span><span class="s">(</span><span class="i">$BondAtomSymbol1</span><span class="cm">,</span> <span class="i">$BondAtomSymbol2</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomsSymbols</span><span class="cm">,</span> \<span class="i">@NbrAtomsBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3836 3823 <span class="s">}</span>
|
|
|
3837 3824
|
|
|
3838 3825 <span class="c"># Generate 322 keyset key 15 value as 1/0 indicating its presence/absence or</span>
|
|
|
3839 3826 <span class="c"># count of its presence in a molecule.</span>
|
|
|
3840 3827 <span class="c">#</span>
|
|
|
3841 3828 <span class="c"># Key 15 description: Anot%A%Anot%A - atom is at an aromatic/nonaromatic boundary.</span>
|
|
|
3842 3829 <span class="c"># When a comparison is done with another atom the path passes through the aromatic bond.</span>
|
|
|
3843 3830 <span class="c">#</span>
|
|
|
3844 <a name="_Generate322KeySetKey15-"></a>3831 <span class="k">sub </span><span class="m">_Generate322KeySetKey15</span> <span class="s">{</span>
|
|
|
3845 3832 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3846 3833 <span class="k">my</span><span class="s">(</span><span class="i">$BondAtomSymbol1</span><span class="cm">,</span> <span class="i">$BondAtomSymbol2</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomsSymbols</span><span class="cm">,</span> <span class="i">@NbrAtomsBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3847 3834
|
|
|
3848 3835 <span class="s">(</span><span class="i">$BondAtomSymbol1</span><span class="cm">,</span> <span class="i">$BondAtomSymbol2</span><span class="s">)</span> = <span class="s">(</span><span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3849 3836 <span class="i">$BondSymbol</span> = <span class="q">'%'</span><span class="sc">;</span>
|
|
|
3850 3837
|
|
|
3851 3838 <span class="i">@NbrAtomsSymbols</span> = <span class="s">(</span><span class="s">[</span><span class="q">'A'</span><span class="s">]</span><span class="cm">,</span> <span class="s">[</span><span class="q">'A'</span><span class="s">]</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3852 3839 <span class="i">@NbrAtomsBondSymbols</span> = <span class="s">(</span><span class="s">[</span><span class="q">'not%'</span><span class="s">]</span><span class="cm">,</span> <span class="s">[</span><span class="q">'not%'</span><span class="s">]</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3853 3840 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondNeighborhoodKeys</span><span class="s">(</span><span class="i">$BondAtomSymbol1</span><span class="cm">,</span> <span class="i">$BondAtomSymbol2</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomsSymbols</span><span class="cm">,</span> \<span class="i">@NbrAtomsBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3854 3841 <span class="s">}</span>
|
|
|
3855 3842
|
|
|
3856 3843 <span class="c"># Generate 322 keyset key 16 value as 1/0 indicating its presence/absence or</span>
|
|
|
3857 3844 <span class="c"># count of its presence in a molecule.</span>
|
|
|
3858 3845 <span class="c">#</span>
|
|
|
3859 3846 <span class="c"># Key 16 description: A!A!A - atom with more than one chain bond</span>
|
|
|
3860 3847 <span class="c">#</span>
|
|
|
3861 <a name="_Generate322KeySetKey16-"></a>3848 <span class="k">sub </span><span class="m">_Generate322KeySetKey16</span> <span class="s">{</span>
|
|
|
3862 3849 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3863 3850 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3864 3851
|
|
|
3865 3852 <span class="i">$CentralAtomSymbol</span> = <span class="q">'A'</span><span class="sc">;</span>
|
|
|
3866 3853 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3867 3854 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="q">'!'</span><span class="cm">,</span> <span class="q">'!'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3868 3855
|
|
|
3869 3856 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3870 3857 <span class="s">}</span>
|
|
|
3871 3858
|
|
|
3872 3859 <span class="c"># Generate 322 keyset key 17 value as 1/0 indicating its presence/absence or</span>
|
|
|
3873 3860 <span class="c"># count of its presence in a molecule.</span>
|
|
|
3874 3861 <span class="c">#</span>
|
|
|
3875 3862 <span class="c"># Key 17 description: A!A$A!A - atom is at a ring/chain boundary. When a comparison</span>
|
|
|
3876 3863 <span class="c"># is done with another atom the path passes through the ring bond.</span>
|
|
|
3877 3864 <span class="c">#</span>
|
|
|
3878 <a name="_Generate322KeySetKey17-"></a>3865 <span class="k">sub </span><span class="m">_Generate322KeySetKey17</span> <span class="s">{</span>
|
|
|
3879 3866 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3880 3867 <span class="k">my</span><span class="s">(</span><span class="i">$BondAtomSymbol1</span><span class="cm">,</span> <span class="i">$BondAtomSymbol2</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomsSymbols</span><span class="cm">,</span> <span class="i">@NbrAtomsBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3881 3868
|
|
|
3882 3869 <span class="s">(</span><span class="i">$BondAtomSymbol1</span><span class="cm">,</span> <span class="i">$BondAtomSymbol2</span><span class="s">)</span> = <span class="s">(</span><span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3883 3870 <span class="i">$BondSymbol</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
3884 3871
|
|
|
3885 3872 <span class="i">@NbrAtomsSymbols</span> = <span class="s">(</span><span class="s">[</span><span class="q">'A'</span><span class="s">]</span><span class="cm">,</span> <span class="s">[</span><span class="q">'A'</span><span class="s">]</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3886 3873 <span class="i">@NbrAtomsBondSymbols</span> = <span class="s">(</span><span class="s">[</span><span class="q">'!'</span><span class="s">]</span><span class="cm">,</span> <span class="s">[</span><span class="q">'!'</span><span class="s">]</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3887 3874 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondNeighborhoodKeys</span><span class="s">(</span><span class="i">$BondAtomSymbol1</span><span class="cm">,</span> <span class="i">$BondAtomSymbol2</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomsSymbols</span><span class="cm">,</span> \<span class="i">@NbrAtomsBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3888 3875 <span class="s">}</span>
|
|
|
3889 3876
|
|
|
3890 3877 <span class="c"># Generate 322 keyset key 18 value as 1/0 indicating its presence/absence or</span>
|
|
|
3891 3878 <span class="c"># count of its presence in a molecule.</span>
|
|
|
3892 3879 <span class="c">#</span>
|
|
|
3893 3880 <span class="c"># Key 18 description: A%Anot%A%A - atom is at an aromatic/nonaromatic boundary.</span>
|
|
|
3894 3881 <span class="c"># When a comparison is done with another atom the path passes through</span>
|
|
|
3895 3882 <span class="c"># the nonaromatic bond</span>
|
|
|
3896 3883 <span class="c">#</span>
|
|
|
3897 <a name="_Generate322KeySetKey18-"></a>3884 <span class="k">sub </span><span class="m">_Generate322KeySetKey18</span> <span class="s">{</span>
|
|
|
3898 3885 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3899 3886 <span class="k">my</span><span class="s">(</span><span class="i">$BondAtomSymbol1</span><span class="cm">,</span> <span class="i">$BondAtomSymbol2</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomsSymbols</span><span class="cm">,</span> <span class="i">@NbrAtomsBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3900 3887
|
|
|
3901 3888 <span class="s">(</span><span class="i">$BondAtomSymbol1</span><span class="cm">,</span> <span class="i">$BondAtomSymbol2</span><span class="s">)</span> = <span class="s">(</span><span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3902 3889 <span class="i">$BondSymbol</span> = <span class="q">'not%'</span><span class="sc">;</span>
|
|
|
3903 3890
|
|
|
3904 3891 <span class="i">@NbrAtomsSymbols</span> = <span class="s">(</span><span class="s">[</span><span class="q">'A'</span><span class="s">]</span><span class="cm">,</span> <span class="s">[</span><span class="q">'A'</span><span class="s">]</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3905 3892 <span class="i">@NbrAtomsBondSymbols</span> = <span class="s">(</span><span class="s">[</span><span class="q">'%'</span><span class="s">]</span><span class="cm">,</span> <span class="s">[</span><span class="q">'%'</span><span class="s">]</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3906 3893 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondNeighborhoodKeys</span><span class="s">(</span><span class="i">$BondAtomSymbol1</span><span class="cm">,</span> <span class="i">$BondAtomSymbol2</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomsSymbols</span><span class="cm">,</span> \<span class="i">@NbrAtomsBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3907 3894 <span class="s">}</span>
|
|
|
3908 3895
|
|
|
3909 3896 <span class="c"># Generate 322 keyset key 19 value as 1/0 indicating its presence/absence or</span>
|
|
|
3910 3897 <span class="c"># count of its presence in a molecule.</span>
|
|
|
3911 3898 <span class="c">#</span>
|
|
|
3912 3899 <span class="c"># Key 19 description: HETEROCYCLE - atom is a heteroatom in a ring.</span>
|
|
|
3913 3900 <span class="c">#</span>
|
|
|
3914 <a name="_Generate322KeySetKey19-"></a>3901 <span class="k">sub </span><span class="m">_Generate322KeySetKey19</span> <span class="s">{</span>
|
|
|
3915 3902 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3916 3903 <span class="k">my</span><span class="s">(</span><span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$IsInRing</span><span class="s">)</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="n">1</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3917 3904
|
|
|
3918 3905 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomKeys</span><span class="s">(</span><span class="q">'Q'</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$IsInRing</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3919 3906 <span class="s">}</span>
|
|
|
3920 3907
|
|
|
3921 3908 <span class="c"># Generate 322 keyset key 20 value as 1/0 indicating its presence/absence or</span>
|
|
|
3922 3909 <span class="c"># count of its presence in a molecule.</span>
|
|
|
3923 3910 <span class="c">#</span>
|
|
|
3924 3911 <span class="c"># Key 20 description: rare properties: atom with five or more neighbors, atom in four</span>
|
|
|
3925 3912 <span class="c"># or more rings, or atom types other than H, C, N, O, S, F, Cl, Br, or I</span>
|
|
|
3926 3913 <span class="c">#</span>
|
|
|
3927 <a name="_Generate322KeySetKey20-"></a>3914 <span class="k">sub </span><span class="m">_Generate322KeySetKey20</span> <span class="s">{</span>
|
|
|
3928 3915 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3929 3916 <span class="k">my</span><span class="s">(</span><span class="i">$Atom</span><span class="cm">,</span> <span class="i">$KeyValue</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3930 3917
|
|
|
3931 3918 <span class="i">$KeyValue</span> = <span class="n">0</span><span class="sc">;</span>
|
|
|
3932 3919 <span class="j">ATOM:</span> <span class="k">for</span> <span class="i">$Atom</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$This</span>->{<span class="w">Atoms</span>}}<span class="s">)</span> <span class="s">{</span>
|
|
|
3933 3920 <span class="k">if</span> <span class="s">(</span>!<span class="s">(</span><span class="i">$Atom</span><span class="i">->GetAtomicNumber</span><span class="s">(</span><span class="s">)</span> !~ <span class="q">/^(1|6|7|8|9|16|17|35|53)$/</span><span class="s">)</span> || <span class="s">(</span><span class="i">$Atom</span><span class="i">->GetNumOfRings</span><span class="s">(</span><span class="s">)</span> >= <span class="n">4</span><span class="s">)</span> || <span class="s">(</span><span class="i">$Atom</span><span class="i">->GetNumOfNeighbors</span><span class="s">(</span><span class="s">)</span> >= <span class="n">5</span><span class="s">)</span> <span class="s">)</span> <span class="s">{</span>
|
|
|
3934 3921 <span class="k">next</span> <span class="j">ATOM</span><span class="sc">;</span>
|
|
|
3935 3922 <span class="s">}</span>
|
|
|
3936 3923 <span class="i">$KeyValue</span>++<span class="sc">;</span>
|
|
|
3937 3924 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">KeyBits</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
3938 3925 <span class="i">$KeyValue</span> = <span class="n">1</span><span class="sc">;</span>
|
|
|
3939 3926 <span class="k">last</span> <span class="j">ATOM</span><span class="sc">;</span>
|
|
|
3940 3927 <span class="s">}</span>
|
|
|
3941 3928 <span class="s">}</span>
|
|
|
3942 3929 <span class="k">return</span> <span class="i">$KeyValue</span><span class="sc">;</span>
|
|
|
3943 3930 <span class="s">}</span>
|
|
|
3944 3931
|
|
|
3945 3932 <span class="c"># Generate 322 keyset key 21 value as 1/0 indicating its presence/absence or</span>
|
|
|
3946 3933 <span class="c"># count of its presence in a molecule.</span>
|
|
|
3947 3934 <span class="c">#</span>
|
|
|
3948 3935 <span class="c"># Key 21 description: rare properties: atom has a charge, is an isotope, has</span>
|
|
|
3949 3936 <span class="c"># two or more multiple bonds, or has a triple bond.</span>
|
|
|
3950 3937 <span class="c">#</span>
|
|
|
3951 <a name="_Generate322KeySetKey21-"></a>3938 <span class="k">sub </span><span class="m">_Generate322KeySetKey21</span> <span class="s">{</span>
|
|
|
3952 3939 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3953 3940 <span class="k">my</span><span class="s">(</span><span class="i">$Atom</span><span class="cm">,</span> <span class="i">$KeyValue</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3954 3941
|
|
|
3955 3942 <span class="i">$KeyValue</span> = <span class="n">0</span><span class="sc">;</span>
|
|
|
3956 3943 <span class="j">ATOM:</span> <span class="k">for</span> <span class="i">$Atom</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$This</span>->{<span class="w">Atoms</span>}}<span class="s">)</span> <span class="s">{</span>
|
|
|
3957 3944 <span class="k">if</span> <span class="s">(</span> !<span class="s">(</span><span class="i">$Atom</span><span class="i">->IsIsotope</span><span class="s">(</span><span class="s">)</span> || <span class="i">$Atom</span><span class="i">->GetFormalCharge</span><span class="s">(</span><span class="s">)</span><span class="s">)</span> <span class="s">)</span> <span class="s">{</span>
|
|
|
3958 3945 <span class="c"># Look for multiple and triple bonds...</span>
|
|
|
3959 3946 <span class="k">my</span><span class="s">(</span><span class="i">$Bond</span><span class="cm">,</span> <span class="i">$NumOfTripleBonds</span><span class="cm">,</span> <span class="i">$NumOfMultipleBonds</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3960 3947
|
|
|
3961 3948 <span class="s">(</span><span class="i">$NumOfTripleBonds</span><span class="cm">,</span> <span class="i">$NumOfMultipleBonds</span><span class="s">)</span> = <span class="s">(</span><span class="n">0</span><span class="cm">,</span> <span class="n">0</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3962 3949 <span class="j">BOND:</span> <span class="k">for</span> <span class="i">$Bond</span> <span class="s">(</span><span class="i">$Atom</span><span class="i">->GetBonds</span><span class="s">(</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
3963 3950 <span class="k">if</span> <span class="s">(</span><span class="i">$Bond</span><span class="i">->IsSingle</span><span class="s">(</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> <span class="k">next</span> <span class="j">BOND</span><span class="sc">;</span> <span class="s">}</span>
|
|
|
3964 3951 <span class="k">if</span> <span class="s">(</span><span class="i">$Bond</span><span class="i">->IsDouble</span><span class="s">(</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> <span class="i">$NumOfMultipleBonds</span>++<span class="sc">;</span> <span class="k">next</span> <span class="j">BOND</span><span class="sc">;</span> <span class="s">}</span>
|
|
|
3965 3952 <span class="k">if</span> <span class="s">(</span><span class="i">$Bond</span><span class="i">->IsTriple</span><span class="s">(</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> <span class="i">$NumOfTripleBonds</span>++<span class="sc">;</span> <span class="k">next</span> <span class="j">BOND</span><span class="sc">;</span> <span class="s">}</span>
|
|
|
3966 3953 <span class="s">}</span>
|
|
|
3967 3954 <span class="k">if</span> <span class="s">(</span> !<span class="s">(</span><span class="i">$NumOfTripleBonds</span> || <span class="s">(</span><span class="i">$NumOfMultipleBonds</span> >= <span class="n">2</span><span class="s">)</span><span class="s">)</span> <span class="s">)</span> <span class="s">{</span>
|
|
|
3968 3955 <span class="k">next</span> <span class="j">ATOM</span><span class="sc">;</span>
|
|
|
3969 3956 <span class="s">}</span>
|
|
|
3970 3957 <span class="s">}</span>
|
|
|
3971 3958 <span class="i">$KeyValue</span>++<span class="sc">;</span>
|
|
|
3972 3959 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">KeyBits</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
3973 3960 <span class="i">$KeyValue</span> = <span class="n">1</span><span class="sc">;</span>
|
|
|
3974 3961 <span class="k">last</span> <span class="j">ATOM</span><span class="sc">;</span>
|
|
|
3975 3962 <span class="s">}</span>
|
|
|
3976 3963 <span class="s">}</span>
|
|
|
3977 3964 <span class="k">return</span> <span class="i">$KeyValue</span><span class="sc">;</span>
|
|
|
3978 3965 <span class="s">}</span>
|
|
|
3979 3966
|
|
|
3980 3967 <span class="c"># Generate 322 keyset key 22 value as 1/0 indicating its presence/absence or</span>
|
|
|
3981 3968 <span class="c"># count of its presence in a molecule.</span>
|
|
|
3982 3969 <span class="c">#</span>
|
|
|
3983 3970 <span class="c"># Key 22 description: N - nitrogen</span>
|
|
|
3984 3971 <span class="c">#</span>
|
|
|
3985 <a name="_Generate322KeySetKey22-"></a>3972 <span class="k">sub </span><span class="m">_Generate322KeySetKey22</span> <span class="s">{</span>
|
|
|
3986 3973 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3987 3974
|
|
|
3988 3975 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomKeys</span><span class="s">(</span><span class="q">'N'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
3989 3976 <span class="s">}</span>
|
|
|
3990 3977
|
|
|
3991 3978 <span class="c"># Generate 322 keyset key 23 value as 1/0 indicating its presence/absence or</span>
|
|
|
3992 3979 <span class="c"># count of its presence in a molecule.</span>
|
|
|
3993 3980 <span class="c">#</span>
|
|
|
3994 3981 <span class="c"># Key 23 description: S - sulfur</span>
|
|
|
3995 3982 <span class="c">#</span>
|
|
|
3996 <a name="_Generate322KeySetKey23-"></a>3983 <span class="k">sub </span><span class="m">_Generate322KeySetKey23</span> <span class="s">{</span>
|
|
|
3997 3984 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
3998 3985
|
|
|
3999 3986 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomKeys</span><span class="s">(</span><span class="q">'S'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4000 3987 <span class="s">}</span>
|
|
|
4001 3988
|
|
|
4002 3989 <span class="c"># Generate 322 keyset key 24 value as 1/0 indicating its presence/absence or</span>
|
|
|
4003 3990 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4004 3991 <span class="c">#</span>
|
|
|
4005 3992 <span class="c"># Key 24 description: O - oxygen</span>
|
|
|
4006 3993 <span class="c">#</span>
|
|
|
4007 <a name="_Generate322KeySetKey24-"></a>3994 <span class="k">sub </span><span class="m">_Generate322KeySetKey24</span> <span class="s">{</span>
|
|
|
4008 3995 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4009 3996
|
|
|
4010 3997 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomKeys</span><span class="s">(</span><span class="q">'O'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4011 3998 <span class="s">}</span>
|
|
|
4012 3999
|
|
|
4013 4000 <span class="c"># Generate 322 keyset key 25 value as 1/0 indicating its presence/absence or</span>
|
|
|
4014 4001 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4015 4002 <span class="c">#</span>
|
|
|
4016 4003 <span class="c"># Key 25 description: A(AA)A(A)A(AA) - atom has two neighbors, each with</span>
|
|
|
4017 4004 <span class="c"># three or more neighbors (including the central atom).</span>
|
|
|
4018 4005 <span class="c">#</span>
|
|
|
4019 <a name="_Generate322KeySetKey25-"></a>4006 <span class="k">sub </span><span class="m">_Generate322KeySetKey25</span> <span class="s">{</span>
|
|
|
4020 4007 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4021 4008 <span class="k">my</span><span class="s">(</span><span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> <span class="i">@NbrAtomsSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4022 4009
|
|
|
4023 4010 <span class="i">@CentralAtomsSymbols</span> = <span class="s">(</span><span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4024 4011 <span class="i">@NbrAtomsSymbols</span> = <span class="s">(</span><span class="s">[</span><span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">]</span><span class="cm">,</span> <span class="s">[</span><span class="q">'A'</span><span class="s">]</span><span class="cm">,</span> <span class="s">[</span><span class="q">'A'</span><span class="cm">,</span> <span class="q">'A'</span><span class="s">]</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4025 4012
|
|
|
4026 4013 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectExtendedAtomNeighborhoodKeys</span><span class="s">(</span>\<span class="i">@CentralAtomsSymbols</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> \<span class="i">@NbrAtomsSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4027 4014 <span class="s">}</span>
|
|
|
4028 4015
|
|
|
4029 4016 <span class="c"># Generate 322 keyset key 26 value as 1/0 indicating its presence/absence or</span>
|
|
|
4030 4017 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4031 4018 <span class="c">#</span>
|
|
|
4032 4019 <span class="c"># Key 26 description: CH2ACH2 - atom has two hydrocarbon (CH2) neighbors</span>
|
|
|
4033 4020 <span class="c">#</span>
|
|
|
4034 <a name="_Generate322KeySetKey26-"></a>4021 <span class="k">sub </span><span class="m">_Generate322KeySetKey26</span> <span class="s">{</span>
|
|
|
4035 4022 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4036 4023 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">$CentralAtomMinHydrogenCount</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="cm">,</span> <span class="i">@NbrAtomMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4037 4024
|
|
|
4038 4025 <span class="i">$CentralAtomSymbol</span> = <span class="q">'A'</span><span class="sc">;</span>
|
|
|
4039 4026 <span class="i">$CentralAtomMinHydrogenCount</span> = <span class="k">undef</span><span class="sc">;</span>
|
|
|
4040 4027
|
|
|
4041 4028 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'C'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4042 4029 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4043 4030 <span class="i">@NbrAtomMinHydrogenCount</span> = <span class="s">(</span><span class="n">2</span><span class="cm">,</span> <span class="n">2</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4044 4031
|
|
|
4045 4032 <span class="i">$MinKeyCount</span> = <span class="k">undef</span><span class="sc">;</span>
|
|
|
4046 4033
|
|
|
4047 4034 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$CentralAtomMinHydrogenCount</span><span class="cm">,</span> \<span class="i">@NbrAtomMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4048 4035 <span class="s">}</span>
|
|
|
4049 4036
|
|
|
4050 4037 <span class="c"># Generate 322 keyset key 27 value as 1/0 indicating its presence/absence or</span>
|
|
|
4051 4038 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4052 4039 <span class="c">#</span>
|
|
|
4053 4040 <span class="c"># Key 27 description: C(CC)</span>
|
|
|
4054 4041 <span class="c">#</span>
|
|
|
4055 <a name="_Generate322KeySetKey27-"></a>4042 <span class="k">sub </span><span class="m">_Generate322KeySetKey27</span> <span class="s">{</span>
|
|
|
4056 4043 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4057 4044 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4058 4045
|
|
|
4059 4046 <span class="i">$CentralAtomSymbol</span> = <span class="q">'C'</span><span class="sc">;</span>
|
|
|
4060 4047 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'C'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4061 4048 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4062 4049
|
|
|
4063 4050 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4064 4051 <span class="s">}</span>
|
|
|
4065 4052
|
|
|
4066 4053 <span class="c"># Generate 322 keyset key 28 value as 1/0 indicating its presence/absence or</span>
|
|
|
4067 4054 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4068 4055 <span class="c">#</span>
|
|
|
4069 4056 <span class="c"># Key 28 description: C(CCC)</span>
|
|
|
4070 4057 <span class="c">#</span>
|
|
|
4071 <a name="_Generate322KeySetKey28-"></a>4058 <span class="k">sub </span><span class="m">_Generate322KeySetKey28</span> <span class="s">{</span>
|
|
|
4072 4059 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4073 4060 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4074 4061
|
|
|
4075 4062 <span class="i">$CentralAtomSymbol</span> = <span class="q">'C'</span><span class="sc">;</span>
|
|
|
4076 4063 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'C'</span><span class="cm">,</span> <span class="q">'C'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4077 4064 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4078 4065
|
|
|
4079 4066 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4080 4067 <span class="s">}</span>
|
|
|
4081 4068
|
|
|
4082 4069 <span class="c"># Generate 322 keyset key 29 value as 1/0 indicating its presence/absence or</span>
|
|
|
4083 4070 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4084 4071 <span class="c">#</span>
|
|
|
4085 4072 <span class="c"># Key 29 description: C(CN)</span>
|
|
|
4086 4073 <span class="c">#</span>
|
|
|
4087 <a name="_Generate322KeySetKey29-"></a>4074 <span class="k">sub </span><span class="m">_Generate322KeySetKey29</span> <span class="s">{</span>
|
|
|
4088 4075 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4089 4076 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4090 4077
|
|
|
4091 4078 <span class="i">$CentralAtomSymbol</span> = <span class="q">'C'</span><span class="sc">;</span>
|
|
|
4092 4079 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'N'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4093 4080 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4094 4081
|
|
|
4095 4082 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4096 4083 <span class="s">}</span>
|
|
|
4097 4084
|
|
|
4098 4085 <span class="c"># Generate 322 keyset key 30 value as 1/0 indicating its presence/absence or</span>
|
|
|
4099 4086 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4100 4087 <span class="c">#</span>
|
|
|
4101 4088 <span class="c"># Key 30 description: C(CCN)</span>
|
|
|
4102 4089 <span class="c">#</span>
|
|
|
4103 <a name="_Generate322KeySetKey30-"></a>4090 <span class="k">sub </span><span class="m">_Generate322KeySetKey30</span> <span class="s">{</span>
|
|
|
4104 4091 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4105 4092 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4106 4093
|
|
|
4107 4094 <span class="i">$CentralAtomSymbol</span> = <span class="q">'C'</span><span class="sc">;</span>
|
|
|
4108 4095 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'C'</span><span class="cm">,</span> <span class="q">'N'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4109 4096 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4110 4097
|
|
|
4111 4098 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4112 4099 <span class="s">}</span>
|
|
|
4113 4100
|
|
|
4114 4101 <span class="c"># Generate 322 keyset key 31 value as 1/0 indicating its presence/absence or</span>
|
|
|
4115 4102 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4116 4103 <span class="c">#</span>
|
|
|
4117 4104 <span class="c"># Key 31 description: C(NN)</span>
|
|
|
4118 4105 <span class="c">#</span>
|
|
|
4119 <a name="_Generate322KeySetKey31-"></a>4106 <span class="k">sub </span><span class="m">_Generate322KeySetKey31</span> <span class="s">{</span>
|
|
|
4120 4107 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4121 4108 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4122 4109
|
|
|
4123 4110 <span class="i">$CentralAtomSymbol</span> = <span class="q">'C'</span><span class="sc">;</span>
|
|
|
4124 4111 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'N'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4125 4112 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4126 4113
|
|
|
4127 4114 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4128 4115 <span class="s">}</span>
|
|
|
4129 4116
|
|
|
4130 4117 <span class="c"># Generate 322 keyset key 32 value as 1/0 indicating its presence/absence or</span>
|
|
|
4131 4118 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4132 4119 <span class="c">#</span>
|
|
|
4133 4120 <span class="c"># Key 32 description: C(NNC)</span>
|
|
|
4134 4121 <span class="c">#</span>
|
|
|
4135 <a name="_Generate322KeySetKey32-"></a>4122 <span class="k">sub </span><span class="m">_Generate322KeySetKey32</span> <span class="s">{</span>
|
|
|
4136 4123 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4137 4124 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4138 4125
|
|
|
4139 4126 <span class="i">$CentralAtomSymbol</span> = <span class="q">'C'</span><span class="sc">;</span>
|
|
|
4140 4127 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'N'</span><span class="cm">,</span> <span class="q">'C'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4141 4128 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4142 4129
|
|
|
4143 4130 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4144 4131 <span class="s">}</span>
|
|
|
4145 4132
|
|
|
4146 4133 <span class="c"># Generate 322 keyset key 33 value as 1/0 indicating its presence/absence or</span>
|
|
|
4147 4134 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4148 4135 <span class="c">#</span>
|
|
|
4149 4136 <span class="c"># Key 33 description: C(NNN)</span>
|
|
|
4150 4137 <span class="c">#</span>
|
|
|
4151 <a name="_Generate322KeySetKey33-"></a>4138 <span class="k">sub </span><span class="m">_Generate322KeySetKey33</span> <span class="s">{</span>
|
|
|
4152 4139 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4153 4140 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4154 4141
|
|
|
4155 4142 <span class="i">$CentralAtomSymbol</span> = <span class="q">'C'</span><span class="sc">;</span>
|
|
|
4156 4143 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'N'</span><span class="cm">,</span> <span class="q">'N'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4157 4144 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4158 4145
|
|
|
4159 4146 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4160 4147 <span class="s">}</span>
|
|
|
4161 4148
|
|
|
4162 4149 <span class="c"># Generate 322 keyset key 34 value as 1/0 indicating its presence/absence or</span>
|
|
|
4163 4150 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4164 4151 <span class="c">#</span>
|
|
|
4165 4152 <span class="c"># Key 34 description: C(CO)</span>
|
|
|
4166 4153 <span class="c">#</span>
|
|
|
4167 <a name="_Generate322KeySetKey34-"></a>4154 <span class="k">sub </span><span class="m">_Generate322KeySetKey34</span> <span class="s">{</span>
|
|
|
4168 4155 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4169 4156 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4170 4157
|
|
|
4171 4158 <span class="i">$CentralAtomSymbol</span> = <span class="q">'C'</span><span class="sc">;</span>
|
|
|
4172 4159 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'O'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4173 4160 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4174 4161
|
|
|
4175 4162 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4176 4163 <span class="s">}</span>
|
|
|
4177 4164
|
|
|
4178 4165 <span class="c"># Generate 322 keyset key 35 value as 1/0 indicating its presence/absence or</span>
|
|
|
4179 4166 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4180 4167 <span class="c">#</span>
|
|
|
4181 4168 <span class="c"># Key 35 description: C(CCO)</span>
|
|
|
4182 4169 <span class="c">#</span>
|
|
|
4183 <a name="_Generate322KeySetKey35-"></a>4170 <span class="k">sub </span><span class="m">_Generate322KeySetKey35</span> <span class="s">{</span>
|
|
|
4184 4171 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4185 4172 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4186 4173
|
|
|
4187 4174 <span class="i">$CentralAtomSymbol</span> = <span class="q">'C'</span><span class="sc">;</span>
|
|
|
4188 4175 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'C'</span><span class="cm">,</span> <span class="q">'O'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4189 4176 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4190 4177
|
|
|
4191 4178 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4192 4179 <span class="s">}</span>
|
|
|
4193 4180
|
|
|
4194 4181 <span class="c"># Generate 322 keyset key 36 value as 1/0 indicating its presence/absence or</span>
|
|
|
4195 4182 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4196 4183 <span class="c">#</span>
|
|
|
4197 4184 <span class="c"># Key 36 description: C(NO)</span>
|
|
|
4198 4185 <span class="c">#</span>
|
|
|
4199 <a name="_Generate322KeySetKey36-"></a>4186 <span class="k">sub </span><span class="m">_Generate322KeySetKey36</span> <span class="s">{</span>
|
|
|
4200 4187 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4201 4188 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4202 4189
|
|
|
4203 4190 <span class="i">$CentralAtomSymbol</span> = <span class="q">'C'</span><span class="sc">;</span>
|
|
|
4204 4191 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'O'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4205 4192 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4206 4193
|
|
|
4207 4194 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4208 4195 <span class="s">}</span>
|
|
|
4209 4196
|
|
|
4210 4197 <span class="c"># Generate 322 keyset key 37 value as 1/0 indicating its presence/absence or</span>
|
|
|
4211 4198 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4212 4199 <span class="c">#</span>
|
|
|
4213 4200 <span class="c"># Key 37 description: C(NCO)</span>
|
|
|
4214 4201 <span class="c">#</span>
|
|
|
4215 <a name="_Generate322KeySetKey37-"></a>4202 <span class="k">sub </span><span class="m">_Generate322KeySetKey37</span> <span class="s">{</span>
|
|
|
4216 4203 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4217 4204 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4218 4205
|
|
|
4219 4206 <span class="i">$CentralAtomSymbol</span> = <span class="q">'C'</span><span class="sc">;</span>
|
|
|
4220 4207 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'C'</span><span class="cm">,</span> <span class="q">'O'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4221 4208 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4222 4209
|
|
|
4223 4210 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4224 4211 <span class="s">}</span>
|
|
|
4225 4212
|
|
|
4226 4213 <span class="c"># Generate 322 keyset key 38 value as 1/0 indicating its presence/absence or</span>
|
|
|
4227 4214 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4228 4215 <span class="c">#</span>
|
|
|
4229 4216 <span class="c"># Key 38 description: C(NNO)</span>
|
|
|
4230 4217 <span class="c">#</span>
|
|
|
4231 <a name="_Generate322KeySetKey38-"></a>4218 <span class="k">sub </span><span class="m">_Generate322KeySetKey38</span> <span class="s">{</span>
|
|
|
4232 4219 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4233 4220 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4234 4221
|
|
|
4235 4222 <span class="i">$CentralAtomSymbol</span> = <span class="q">'C'</span><span class="sc">;</span>
|
|
|
4236 4223 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'N'</span><span class="cm">,</span> <span class="q">'O'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4237 4224 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4238 4225
|
|
|
4239 4226 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4240 4227 <span class="s">}</span>
|
|
|
4241 4228
|
|
|
4242 4229 <span class="c"># Generate 322 keyset key 39 value as 1/0 indicating its presence/absence or</span>
|
|
|
4243 4230 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4244 4231 <span class="c">#</span>
|
|
|
4245 4232 <span class="c"># Key 39 description: C(OO)</span>
|
|
|
4246 4233 <span class="c">#</span>
|
|
|
4247 <a name="_Generate322KeySetKey39-"></a>4234 <span class="k">sub </span><span class="m">_Generate322KeySetKey39</span> <span class="s">{</span>
|
|
|
4248 4235 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4249 4236 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4250 4237
|
|
|
4251 4238 <span class="i">$CentralAtomSymbol</span> = <span class="q">'C'</span><span class="sc">;</span>
|
|
|
4252 4239 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'O'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4253 4240 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4254 4241
|
|
|
4255 4242 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4256 4243 <span class="s">}</span>
|
|
|
4257 4244
|
|
|
4258 4245 <span class="c"># Generate 322 keyset key 40 value as 1/0 indicating its presence/absence or</span>
|
|
|
4259 4246 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4260 4247 <span class="c">#</span>
|
|
|
4261 4248 <span class="c"># Key 40 description: C(COO)</span>
|
|
|
4262 4249 <span class="c">#</span>
|
|
|
4263 <a name="_Generate322KeySetKey40-"></a>4250 <span class="k">sub </span><span class="m">_Generate322KeySetKey40</span> <span class="s">{</span>
|
|
|
4264 4251 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4265 4252 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4266 4253
|
|
|
4267 4254 <span class="i">$CentralAtomSymbol</span> = <span class="q">'C'</span><span class="sc">;</span>
|
|
|
4268 4255 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'O'</span><span class="cm">,</span> <span class="q">'O'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4269 4256 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4270 4257
|
|
|
4271 4258 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4272 4259 <span class="s">}</span>
|
|
|
4273 4260
|
|
|
4274 4261 <span class="c"># Generate 322 keyset key 41 value as 1/0 indicating its presence/absence or</span>
|
|
|
4275 4262 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4276 4263 <span class="c">#</span>
|
|
|
4277 4264 <span class="c"># Key 41 description: C(NOO)</span>
|
|
|
4278 4265 <span class="c">#</span>
|
|
|
4279 <a name="_Generate322KeySetKey41-"></a>4266 <span class="k">sub </span><span class="m">_Generate322KeySetKey41</span> <span class="s">{</span>
|
|
|
4280 4267 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4281 4268 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4282 4269
|
|
|
4283 4270 <span class="i">$CentralAtomSymbol</span> = <span class="q">'C'</span><span class="sc">;</span>
|
|
|
4284 4271 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'O'</span><span class="cm">,</span> <span class="q">'O'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4285 4272 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4286 4273
|
|
|
4287 4274 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4288 4275 <span class="s">}</span>
|
|
|
4289 4276
|
|
|
4290 4277 <span class="c"># Generate 322 keyset key 42 value as 1/0 indicating its presence/absence or</span>
|
|
|
4291 4278 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4292 4279 <span class="c">#</span>
|
|
|
4293 4280 <span class="c"># Key 42 description: C(OOO)</span>
|
|
|
4294 4281 <span class="c">#</span>
|
|
|
4295 <a name="_Generate322KeySetKey42-"></a>4282 <span class="k">sub </span><span class="m">_Generate322KeySetKey42</span> <span class="s">{</span>
|
|
|
4296 4283 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4297 4284 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4298 4285
|
|
|
4299 4286 <span class="i">$CentralAtomSymbol</span> = <span class="q">'C'</span><span class="sc">;</span>
|
|
|
4300 4287 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'O'</span><span class="cm">,</span> <span class="q">'O'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4301 4288 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4302 4289
|
|
|
4303 4290 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4304 4291 <span class="s">}</span>
|
|
|
4305 4292
|
|
|
4306 4293 <span class="c"># Generate 322 keyset key 43 value as 1/0 indicating its presence/absence or</span>
|
|
|
4307 4294 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4308 4295 <span class="c">#</span>
|
|
|
4309 4296 <span class="c"># Key 43 description: Q(CC)</span>
|
|
|
4310 4297 <span class="c">#</span>
|
|
|
4311 <a name="_Generate322KeySetKey43-"></a>4298 <span class="k">sub </span><span class="m">_Generate322KeySetKey43</span> <span class="s">{</span>
|
|
|
4312 4299 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4313 4300 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4314 4301
|
|
|
4315 4302 <span class="i">$CentralAtomSymbol</span> = <span class="q">'Q'</span><span class="sc">;</span>
|
|
|
4316 4303 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'C'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4317 4304 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4318 4305
|
|
|
4319 4306 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4320 4307 <span class="s">}</span>
|
|
|
4321 4308
|
|
|
4322 4309 <span class="c"># Generate 322 keyset key 44 value as 1/0 indicating its presence/absence or</span>
|
|
|
4323 4310 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4324 4311 <span class="c">#</span>
|
|
|
4325 4312 <span class="c"># Key 44 description: Q(CCC)</span>
|
|
|
4326 4313 <span class="c">#</span>
|
|
|
4327 <a name="_Generate322KeySetKey44-"></a>4314 <span class="k">sub </span><span class="m">_Generate322KeySetKey44</span> <span class="s">{</span>
|
|
|
4328 4315 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4329 4316 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4330 4317
|
|
|
4331 4318 <span class="i">$CentralAtomSymbol</span> = <span class="q">'Q'</span><span class="sc">;</span>
|
|
|
4332 4319 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'C'</span><span class="cm">,</span> <span class="q">'C'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4333 4320 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4334 4321
|
|
|
4335 4322 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4336 4323 <span class="s">}</span>
|
|
|
4337 4324
|
|
|
4338 4325 <span class="c"># Generate 322 keyset key 45 value as 1/0 indicating its presence/absence or</span>
|
|
|
4339 4326 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4340 4327 <span class="c">#</span>
|
|
|
4341 4328 <span class="c"># Key 45 description: Q(CN)</span>
|
|
|
4342 4329 <span class="c">#</span>
|
|
|
4343 <a name="_Generate322KeySetKey45-"></a>4330 <span class="k">sub </span><span class="m">_Generate322KeySetKey45</span> <span class="s">{</span>
|
|
|
4344 4331 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4345 4332 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4346 4333
|
|
|
4347 4334 <span class="i">$CentralAtomSymbol</span> = <span class="q">'Q'</span><span class="sc">;</span>
|
|
|
4348 4335 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'N'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4349 4336 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4350 4337
|
|
|
4351 4338 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4352 4339 <span class="s">}</span>
|
|
|
4353 4340
|
|
|
4354 4341 <span class="c"># Generate 322 keyset key 46 value as 1/0 indicating its presence/absence or</span>
|
|
|
4355 4342 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4356 4343 <span class="c">#</span>
|
|
|
4357 4344 <span class="c"># Key 46 description: Q(CCN)</span>
|
|
|
4358 4345 <span class="c">#</span>
|
|
|
4359 <a name="_Generate322KeySetKey46-"></a>4346 <span class="k">sub </span><span class="m">_Generate322KeySetKey46</span> <span class="s">{</span>
|
|
|
4360 4347 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4361 4348 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4362 4349
|
|
|
4363 4350 <span class="i">$CentralAtomSymbol</span> = <span class="q">'Q'</span><span class="sc">;</span>
|
|
|
4364 4351 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'C'</span><span class="cm">,</span> <span class="q">'N'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4365 4352 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4366 4353
|
|
|
4367 4354 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4368 4355 <span class="s">}</span>
|
|
|
4369 4356
|
|
|
4370 4357 <span class="c"># Generate 322 keyset key 47 value as 1/0 indicating its presence/absence or</span>
|
|
|
4371 4358 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4372 4359 <span class="c">#</span>
|
|
|
4373 4360 <span class="c"># Key 47 description: Q(NN)</span>
|
|
|
4374 4361 <span class="c">#</span>
|
|
|
4375 <a name="_Generate322KeySetKey47-"></a>4362 <span class="k">sub </span><span class="m">_Generate322KeySetKey47</span> <span class="s">{</span>
|
|
|
4376 4363 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4377 4364 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4378 4365
|
|
|
4379 4366 <span class="i">$CentralAtomSymbol</span> = <span class="q">'Q'</span><span class="sc">;</span>
|
|
|
4380 4367 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'N'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4381 4368 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4382 4369
|
|
|
4383 4370 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4384 4371 <span class="s">}</span>
|
|
|
4385 4372
|
|
|
4386 4373 <span class="c"># Generate 322 keyset key 48 value as 1/0 indicating its presence/absence or</span>
|
|
|
4387 4374 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4388 4375 <span class="c">#</span>
|
|
|
4389 4376 <span class="c"># Key 48 description: Q(CNN)</span>
|
|
|
4390 4377 <span class="c">#</span>
|
|
|
4391 <a name="_Generate322KeySetKey48-"></a>4378 <span class="k">sub </span><span class="m">_Generate322KeySetKey48</span> <span class="s">{</span>
|
|
|
4392 4379 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4393 4380 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4394 4381
|
|
|
4395 4382 <span class="i">$CentralAtomSymbol</span> = <span class="q">'Q'</span><span class="sc">;</span>
|
|
|
4396 4383 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'N'</span><span class="cm">,</span> <span class="q">'N'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4397 4384 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4398 4385
|
|
|
4399 4386 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4400 4387 <span class="s">}</span>
|
|
|
4401 4388
|
|
|
4402 4389 <span class="c"># Generate 322 keyset key 49 value as 1/0 indicating its presence/absence or</span>
|
|
|
4403 4390 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4404 4391 <span class="c">#</span>
|
|
|
4405 4392 <span class="c"># Key 49 description: Q(NNN)</span>
|
|
|
4406 4393 <span class="c">#</span>
|
|
|
4407 <a name="_Generate322KeySetKey49-"></a>4394 <span class="k">sub </span><span class="m">_Generate322KeySetKey49</span> <span class="s">{</span>
|
|
|
4408 4395 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4409 4396 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4410 4397
|
|
|
4411 4398 <span class="i">$CentralAtomSymbol</span> = <span class="q">'Q'</span><span class="sc">;</span>
|
|
|
4412 4399 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'N'</span><span class="cm">,</span> <span class="q">'N'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4413 4400 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4414 4401
|
|
|
4415 4402 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4416 4403 <span class="s">}</span>
|
|
|
4417 4404
|
|
|
4418 4405 <span class="c"># Generate 322 keyset key 50 value as 1/0 indicating its presence/absence or</span>
|
|
|
4419 4406 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4420 4407 <span class="c">#</span>
|
|
|
4421 4408 <span class="c"># Key 50 description: Q(CO)</span>
|
|
|
4422 4409 <span class="c">#</span>
|
|
|
4423 <a name="_Generate322KeySetKey50-"></a>4410 <span class="k">sub </span><span class="m">_Generate322KeySetKey50</span> <span class="s">{</span>
|
|
|
4424 4411 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4425 4412 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4426 4413
|
|
|
4427 4414 <span class="i">$CentralAtomSymbol</span> = <span class="q">'Q'</span><span class="sc">;</span>
|
|
|
4428 4415 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'O'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4429 4416 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4430 4417
|
|
|
4431 4418 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4432 4419 <span class="s">}</span>
|
|
|
4433 4420
|
|
|
4434 4421 <span class="c"># Generate 322 keyset key 51 value as 1/0 indicating its presence/absence or</span>
|
|
|
4435 4422 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4436 4423 <span class="c">#</span>
|
|
|
4437 4424 <span class="c"># Key 51 description: Q(CCO)</span>
|
|
|
4438 4425 <span class="c">#</span>
|
|
|
4439 <a name="_Generate322KeySetKey51-"></a>4426 <span class="k">sub </span><span class="m">_Generate322KeySetKey51</span> <span class="s">{</span>
|
|
|
4440 4427 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4441 4428 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4442 4429
|
|
|
4443 4430 <span class="i">$CentralAtomSymbol</span> = <span class="q">'Q'</span><span class="sc">;</span>
|
|
|
4444 4431 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'C'</span><span class="cm">,</span> <span class="q">'O'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4445 4432 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4446 4433
|
|
|
4447 4434 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4448 4435 <span class="s">}</span>
|
|
|
4449 4436
|
|
|
4450 4437 <span class="c"># Generate 322 keyset key 52 value as 1/0 indicating its presence/absence or</span>
|
|
|
4451 4438 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4452 4439 <span class="c">#</span>
|
|
|
4453 4440 <span class="c"># Key 52 description: Q(NO)</span>
|
|
|
4454 4441 <span class="c">#</span>
|
|
|
4455 <a name="_Generate322KeySetKey52-"></a>4442 <span class="k">sub </span><span class="m">_Generate322KeySetKey52</span> <span class="s">{</span>
|
|
|
4456 4443 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4457 4444 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4458 4445
|
|
|
4459 4446 <span class="i">$CentralAtomSymbol</span> = <span class="q">'Q'</span><span class="sc">;</span>
|
|
|
4460 4447 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'O'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4461 4448 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4462 4449
|
|
|
4463 4450 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4464 4451 <span class="s">}</span>
|
|
|
4465 4452
|
|
|
4466 4453 <span class="c"># Generate 322 keyset key 53 value as 1/0 indicating its presence/absence or</span>
|
|
|
4467 4454 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4468 4455 <span class="c">#</span>
|
|
|
4469 4456 <span class="c"># Key 53 description: Q(CNO)</span>
|
|
|
4470 4457 <span class="c">#</span>
|
|
|
4471 <a name="_Generate322KeySetKey53-"></a>4458 <span class="k">sub </span><span class="m">_Generate322KeySetKey53</span> <span class="s">{</span>
|
|
|
4472 4459 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4473 4460 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4474 4461
|
|
|
4475 4462 <span class="i">$CentralAtomSymbol</span> = <span class="q">'Q'</span><span class="sc">;</span>
|
|
|
4476 4463 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'N'</span><span class="cm">,</span> <span class="q">'O'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4477 4464 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4478 4465
|
|
|
4479 4466 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4480 4467 <span class="s">}</span>
|
|
|
4481 4468
|
|
|
4482 4469 <span class="c"># Generate 322 keyset key 54 value as 1/0 indicating its presence/absence or</span>
|
|
|
4483 4470 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4484 4471 <span class="c">#</span>
|
|
|
4485 4472 <span class="c"># Key 54 description: Q(NNO)</span>
|
|
|
4486 4473 <span class="c">#</span>
|
|
|
4487 <a name="_Generate322KeySetKey54-"></a>4474 <span class="k">sub </span><span class="m">_Generate322KeySetKey54</span> <span class="s">{</span>
|
|
|
4488 4475 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4489 4476 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4490 4477
|
|
|
4491 4478 <span class="i">$CentralAtomSymbol</span> = <span class="q">'Q'</span><span class="sc">;</span>
|
|
|
4492 4479 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'N'</span><span class="cm">,</span> <span class="q">'O'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4493 4480 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4494 4481
|
|
|
4495 4482 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4496 4483 <span class="s">}</span>
|
|
|
4497 4484
|
|
|
4498 4485 <span class="c"># Generate 322 keyset key 55 value as 1/0 indicating its presence/absence or</span>
|
|
|
4499 4486 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4500 4487 <span class="c">#</span>
|
|
|
4501 4488 <span class="c"># Key 55 description: Q(OO)</span>
|
|
|
4502 4489 <span class="c">#</span>
|
|
|
4503 <a name="_Generate322KeySetKey55-"></a>4490 <span class="k">sub </span><span class="m">_Generate322KeySetKey55</span> <span class="s">{</span>
|
|
|
4504 4491 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4505 4492 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4506 4493
|
|
|
4507 4494 <span class="i">$CentralAtomSymbol</span> = <span class="q">'Q'</span><span class="sc">;</span>
|
|
|
4508 4495 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'O'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4509 4496 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4510 4497
|
|
|
4511 4498 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4512 4499 <span class="s">}</span>
|
|
|
4513 4500
|
|
|
4514 4501 <span class="c"># Generate 322 keyset key 56 value as 1/0 indicating its presence/absence or</span>
|
|
|
4515 4502 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4516 4503 <span class="c">#</span>
|
|
|
4517 4504 <span class="c"># Key 56 description: Q(COO)</span>
|
|
|
4518 4505 <span class="c">#</span>
|
|
|
4519 <a name="_Generate322KeySetKey56-"></a>4506 <span class="k">sub </span><span class="m">_Generate322KeySetKey56</span> <span class="s">{</span>
|
|
|
4520 4507 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4521 4508 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4522 4509
|
|
|
4523 4510 <span class="i">$CentralAtomSymbol</span> = <span class="q">'Q'</span><span class="sc">;</span>
|
|
|
4524 4511 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'O'</span><span class="cm">,</span> <span class="q">'O'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4525 4512 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4526 4513
|
|
|
4527 4514 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4528 4515 <span class="s">}</span>
|
|
|
4529 4516
|
|
|
4530 4517 <span class="c"># Generate 322 keyset key 57 value as 1/0 indicating its presence/absence or</span>
|
|
|
4531 4518 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4532 4519 <span class="c">#</span>
|
|
|
4533 4520 <span class="c"># Key 57 description: Q(NOO)</span>
|
|
|
4534 4521 <span class="c">#</span>
|
|
|
4535 <a name="_Generate322KeySetKey57-"></a>4522 <span class="k">sub </span><span class="m">_Generate322KeySetKey57</span> <span class="s">{</span>
|
|
|
4536 4523 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4537 4524 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4538 4525
|
|
|
4539 4526 <span class="i">$CentralAtomSymbol</span> = <span class="q">'Q'</span><span class="sc">;</span>
|
|
|
4540 4527 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'O'</span><span class="cm">,</span> <span class="q">'O'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4541 4528 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4542 4529
|
|
|
4543 4530 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4544 4531 <span class="s">}</span>
|
|
|
4545 4532
|
|
|
4546 4533 <span class="c"># Generate 322 keyset key 58 value as 1/0 indicating its presence/absence or</span>
|
|
|
4547 4534 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4548 4535 <span class="c">#</span>
|
|
|
4549 4536 <span class="c"># Key 58 description: Q(OOO)</span>
|
|
|
4550 4537 <span class="c">#</span>
|
|
|
4551 <a name="_Generate322KeySetKey58-"></a>4538 <span class="k">sub </span><span class="m">_Generate322KeySetKey58</span> <span class="s">{</span>
|
|
|
4552 4539 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4553 4540 <span class="k">my</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4554 4541
|
|
|
4555 4542 <span class="i">$CentralAtomSymbol</span> = <span class="q">'Q'</span><span class="sc">;</span>
|
|
|
4556 4543 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'O'</span><span class="cm">,</span> <span class="q">'O'</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4557 4544 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4558 4545
|
|
|
4559 4546 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectAtomNeighborhoodKeys</span><span class="s">(</span><span class="i">$CentralAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4560 4547 <span class="s">}</span>
|
|
|
4561 4548
|
|
|
4562 4549 <span class="c"># Generate 322 keyset key 59 value as 1/0 indicating its presence/absence or</span>
|
|
|
4563 4550 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4564 4551 <span class="c">#</span>
|
|
|
4565 4552 <span class="c"># Key 59 description: C-C</span>
|
|
|
4566 4553 <span class="c">#</span>
|
|
|
4567 <a name="_Generate322KeySetKey59-"></a>4554 <span class="k">sub </span><span class="m">_Generate322KeySetKey59</span> <span class="s">{</span>
|
|
|
4568 4555 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4569 4556 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
4570 4557
|
|
|
4571 4558 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'C'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4572 4559 <span class="s">}</span>
|
|
|
4573 4560
|
|
|
4574 4561 <span class="c"># Generate 322 keyset key 60 value as 1/0 indicating its presence/absence or</span>
|
|
|
4575 4562 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4576 4563 <span class="c">#</span>
|
|
|
4577 4564 <span class="c"># Key 60 description: C-N</span>
|
|
|
4578 4565 <span class="c">#</span>
|
|
|
4579 <a name="_Generate322KeySetKey60-"></a>4566 <span class="k">sub </span><span class="m">_Generate322KeySetKey60</span> <span class="s">{</span>
|
|
|
4580 4567 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4581 4568 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
4582 4569
|
|
|
4583 4570 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'N'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4584 4571 <span class="s">}</span>
|
|
|
4585 4572
|
|
|
4586 4573 <span class="c"># Generate 322 keyset key 61 value as 1/0 indicating its presence/absence or</span>
|
|
|
4587 4574 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4588 4575 <span class="c">#</span>
|
|
|
4589 4576 <span class="c"># Key 61 description: C-O</span>
|
|
|
4590 4577 <span class="c">#</span>
|
|
|
4591 <a name="_Generate322KeySetKey61-"></a>4578 <span class="k">sub </span><span class="m">_Generate322KeySetKey61</span> <span class="s">{</span>
|
|
|
4592 4579 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4593 4580 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
4594 4581
|
|
|
4595 4582 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'O'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4596 4583 <span class="s">}</span>
|
|
|
4597 4584
|
|
|
4598 4585 <span class="c"># Generate 322 keyset key 62 value as 1/0 indicating its presence/absence or</span>
|
|
|
4599 4586 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4600 4587 <span class="c">#</span>
|
|
|
4601 4588 <span class="c"># Key 62 description: C-S</span>
|
|
|
4602 4589 <span class="c">#</span>
|
|
|
4603 <a name="_Generate322KeySetKey62-"></a>4590 <span class="k">sub </span><span class="m">_Generate322KeySetKey62</span> <span class="s">{</span>
|
|
|
4604 4591 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4605 4592 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
4606 4593
|
|
|
4607 4594 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'S'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4608 4595 <span class="s">}</span>
|
|
|
4609 4596
|
|
|
4610 4597 <span class="c"># Generate 322 keyset key 63 value as 1/0 indicating its presence/absence or</span>
|
|
|
4611 4598 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4612 4599 <span class="c">#</span>
|
|
|
4613 4600 <span class="c"># Key 63 description: C-Cl</span>
|
|
|
4614 4601 <span class="c">#</span>
|
|
|
4615 <a name="_Generate322KeySetKey63-"></a>4602 <span class="k">sub </span><span class="m">_Generate322KeySetKey63</span> <span class="s">{</span>
|
|
|
4616 4603 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4617 4604 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
4618 4605
|
|
|
4619 4606 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'Cl'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4620 4607 <span class="s">}</span>
|
|
|
4621 4608
|
|
|
4622 4609 <span class="c"># Generate 322 keyset key 64 value as 1/0 indicating its presence/absence or</span>
|
|
|
4623 4610 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4624 4611 <span class="c">#</span>
|
|
|
4625 4612 <span class="c"># Key 64 description: C-P</span>
|
|
|
4626 4613 <span class="c">#</span>
|
|
|
4627 <a name="_Generate322KeySetKey64-"></a>4614 <span class="k">sub </span><span class="m">_Generate322KeySetKey64</span> <span class="s">{</span>
|
|
|
4628 4615 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4629 4616 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
4630 4617
|
|
|
4631 4618 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'P'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4632 4619 <span class="s">}</span>
|
|
|
4633 4620
|
|
|
4634 4621 <span class="c"># Generate 322 keyset key 65 value as 1/0 indicating its presence/absence or</span>
|
|
|
4635 4622 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4636 4623 <span class="c">#</span>
|
|
|
4637 4624 <span class="c"># Key 65 description: C-F</span>
|
|
|
4638 4625 <span class="c">#</span>
|
|
|
4639 <a name="_Generate322KeySetKey65-"></a>4626 <span class="k">sub </span><span class="m">_Generate322KeySetKey65</span> <span class="s">{</span>
|
|
|
4640 4627 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4641 4628 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
4642 4629
|
|
|
4643 4630 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'F'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4644 4631 <span class="s">}</span>
|
|
|
4645 4632
|
|
|
4646 4633 <span class="c"># Generate 322 keyset key 66 value as 1/0 indicating its presence/absence or</span>
|
|
|
4647 4634 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4648 4635 <span class="c">#</span>
|
|
|
4649 4636 <span class="c"># Key 66 description: C-Br</span>
|
|
|
4650 4637 <span class="c">#</span>
|
|
|
4651 <a name="_Generate322KeySetKey66-"></a>4638 <span class="k">sub </span><span class="m">_Generate322KeySetKey66</span> <span class="s">{</span>
|
|
|
4652 4639 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4653 4640 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
4654 4641
|
|
|
4655 4642 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'Br'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4656 4643 <span class="s">}</span>
|
|
|
4657 4644
|
|
|
4658 4645 <span class="c"># Generate 322 keyset key 67 value as 1/0 indicating its presence/absence or</span>
|
|
|
4659 4646 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4660 4647 <span class="c">#</span>
|
|
|
4661 4648 <span class="c"># Key 67 description: C-Si</span>
|
|
|
4662 4649 <span class="c">#</span>
|
|
|
4663 <a name="_Generate322KeySetKey67-"></a>4650 <span class="k">sub </span><span class="m">_Generate322KeySetKey67</span> <span class="s">{</span>
|
|
|
4664 4651 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4665 4652 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
4666 4653
|
|
|
4667 4654 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'Si'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4668 4655 <span class="s">}</span>
|
|
|
4669 4656
|
|
|
4670 4657 <span class="c"># Generate 322 keyset key 68 value as 1/0 indicating its presence/absence or</span>
|
|
|
4671 4658 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4672 4659 <span class="c">#</span>
|
|
|
4673 4660 <span class="c"># Key 68 description: C-I</span>
|
|
|
4674 4661 <span class="c">#</span>
|
|
|
4675 <a name="_Generate322KeySetKey68-"></a>4662 <span class="k">sub </span><span class="m">_Generate322KeySetKey68</span> <span class="s">{</span>
|
|
|
4676 4663 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4677 4664 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
4678 4665
|
|
|
4679 4666 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'I'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4680 4667 <span class="s">}</span>
|
|
|
4681 4668
|
|
|
4682 4669 <span class="c"># Generate 322 keyset key 69 value as 1/0 indicating its presence/absence or</span>
|
|
|
4683 4670 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4684 4671 <span class="c">#</span>
|
|
|
4685 4672 <span class="c"># Key 69 description: C-X</span>
|
|
|
4686 4673 <span class="c">#</span>
|
|
|
4687 <a name="_Generate322KeySetKey69-"></a>4674 <span class="k">sub </span><span class="m">_Generate322KeySetKey69</span> <span class="s">{</span>
|
|
|
4688 4675 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4689 4676 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
4690 4677
|
|
|
4691 4678 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'Z'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4692 4679 <span class="s">}</span>
|
|
|
4693 4680
|
|
|
4694 4681 <span class="c"># Generate 322 keyset key 70 value as 1/0 indicating its presence/absence or</span>
|
|
|
4695 4682 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4696 4683 <span class="c">#</span>
|
|
|
4697 4684 <span class="c"># Key 70 description: N-N</span>
|
|
|
4698 4685 <span class="c">#</span>
|
|
|
4699 <a name="_Generate322KeySetKey70-"></a>4686 <span class="k">sub </span><span class="m">_Generate322KeySetKey70</span> <span class="s">{</span>
|
|
|
4700 4687 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4701 4688 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
4702 4689
|
|
|
4703 4690 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'N'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4704 4691 <span class="s">}</span>
|
|
|
4705 4692
|
|
|
4706 4693 <span class="c"># Generate 322 keyset key 71 value as 1/0 indicating its presence/absence or</span>
|
|
|
4707 4694 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4708 4695 <span class="c">#</span>
|
|
|
4709 4696 <span class="c"># Key 71 description: N-O</span>
|
|
|
4710 4697 <span class="c">#</span>
|
|
|
4711 <a name="_Generate322KeySetKey71-"></a>4698 <span class="k">sub </span><span class="m">_Generate322KeySetKey71</span> <span class="s">{</span>
|
|
|
4712 4699 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4713 4700 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
4714 4701
|
|
|
4715 4702 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'O'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4716 4703 <span class="s">}</span>
|
|
|
4717 4704
|
|
|
4718 4705 <span class="c"># Generate 322 keyset key 72 value as 1/0 indicating its presence/absence or</span>
|
|
|
4719 4706 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4720 4707 <span class="c">#</span>
|
|
|
4721 4708 <span class="c"># Key 72 description: N-S</span>
|
|
|
4722 4709 <span class="c">#</span>
|
|
|
4723 <a name="_Generate322KeySetKey72-"></a>4710 <span class="k">sub </span><span class="m">_Generate322KeySetKey72</span> <span class="s">{</span>
|
|
|
4724 4711 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4725 4712 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
4726 4713
|
|
|
4727 4714 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'S'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4728 4715 <span class="s">}</span>
|
|
|
4729 4716
|
|
|
4730 4717 <span class="c"># Generate 322 keyset key 73 value as 1/0 indicating its presence/absence or</span>
|
|
|
4731 4718 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4732 4719 <span class="c">#</span>
|
|
|
4733 4720 <span class="c"># Key 73 description: N-Cl</span>
|
|
|
4734 4721 <span class="c">#</span>
|
|
|
4735 <a name="_Generate322KeySetKey73-"></a>4722 <span class="k">sub </span><span class="m">_Generate322KeySetKey73</span> <span class="s">{</span>
|
|
|
4736 4723 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4737 4724 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
4738 4725
|
|
|
4739 4726 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'Cl'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4740 4727 <span class="s">}</span>
|
|
|
4741 4728
|
|
|
4742 4729 <span class="c"># Generate 322 keyset key 74 value as 1/0 indicating its presence/absence or</span>
|
|
|
4743 4730 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4744 4731 <span class="c">#</span>
|
|
|
4745 4732 <span class="c"># Key 74 description: N-P</span>
|
|
|
4746 4733 <span class="c">#</span>
|
|
|
4747 <a name="_Generate322KeySetKey74-"></a>4734 <span class="k">sub </span><span class="m">_Generate322KeySetKey74</span> <span class="s">{</span>
|
|
|
4748 4735 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4749 4736 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
4750 4737
|
|
|
4751 4738 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'P'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4752 4739 <span class="s">}</span>
|
|
|
4753 4740
|
|
|
4754 4741 <span class="c"># Generate 322 keyset key 75 value as 1/0 indicating its presence/absence or</span>
|
|
|
4755 4742 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4756 4743 <span class="c">#</span>
|
|
|
4757 4744 <span class="c"># Key 75 description: N-F</span>
|
|
|
4758 4745 <span class="c">#</span>
|
|
|
4759 <a name="_Generate322KeySetKey75-"></a>4746 <span class="k">sub </span><span class="m">_Generate322KeySetKey75</span> <span class="s">{</span>
|
|
|
4760 4747 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4761 4748 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
4762 4749
|
|
|
4763 4750 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'F'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4764 4751 <span class="s">}</span>
|
|
|
4765 4752
|
|
|
4766 4753 <span class="c"># Generate 322 keyset key 76 value as 1/0 indicating its presence/absence or</span>
|
|
|
4767 4754 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4768 4755 <span class="c">#</span>
|
|
|
4769 4756 <span class="c"># Key 76 description: N-Br</span>
|
|
|
4770 4757 <span class="c">#</span>
|
|
|
4771 <a name="_Generate322KeySetKey76-"></a>4758 <span class="k">sub </span><span class="m">_Generate322KeySetKey76</span> <span class="s">{</span>
|
|
|
4772 4759 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4773 4760 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
4774 4761
|
|
|
4775 4762 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'Br'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4776 4763 <span class="s">}</span>
|
|
|
4777 4764
|
|
|
4778 4765 <span class="c"># Generate 322 keyset key 77 value as 1/0 indicating its presence/absence or</span>
|
|
|
4779 4766 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4780 4767 <span class="c">#</span>
|
|
|
4781 4768 <span class="c"># Key 77 description: N-Si</span>
|
|
|
4782 4769 <span class="c">#</span>
|
|
|
4783 <a name="_Generate322KeySetKey77-"></a>4770 <span class="k">sub </span><span class="m">_Generate322KeySetKey77</span> <span class="s">{</span>
|
|
|
4784 4771 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4785 4772 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
4786 4773
|
|
|
4787 4774 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'Si'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4788 4775 <span class="s">}</span>
|
|
|
4789 4776
|
|
|
4790 4777 <span class="c"># Generate 322 keyset key 78 value as 1/0 indicating its presence/absence or</span>
|
|
|
4791 4778 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4792 4779 <span class="c">#</span>
|
|
|
4793 4780 <span class="c"># Key 78 description: N-I</span>
|
|
|
4794 4781 <span class="c">#</span>
|
|
|
4795 <a name="_Generate322KeySetKey78-"></a>4782 <span class="k">sub </span><span class="m">_Generate322KeySetKey78</span> <span class="s">{</span>
|
|
|
4796 4783 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4797 4784 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
4798 4785
|
|
|
4799 4786 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'I'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4800 4787 <span class="s">}</span>
|
|
|
4801 4788
|
|
|
4802 4789 <span class="c"># Generate 322 keyset key 79 value as 1/0 indicating its presence/absence or</span>
|
|
|
4803 4790 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4804 4791 <span class="c">#</span>
|
|
|
4805 4792 <span class="c"># Key 79 description: N-X</span>
|
|
|
4806 4793 <span class="c">#</span>
|
|
|
4807 <a name="_Generate322KeySetKey79-"></a>4794 <span class="k">sub </span><span class="m">_Generate322KeySetKey79</span> <span class="s">{</span>
|
|
|
4808 4795 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4809 4796 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
4810 4797
|
|
|
4811 4798 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'Z'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4812 4799 <span class="s">}</span>
|
|
|
4813 4800
|
|
|
4814 4801 <span class="c"># Generate 322 keyset key 80 value as 1/0 indicating its presence/absence or</span>
|
|
|
4815 4802 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4816 4803 <span class="c">#</span>
|
|
|
4817 4804 <span class="c"># Key 80 description: O-O</span>
|
|
|
4818 4805 <span class="c">#</span>
|
|
|
4819 <a name="_Generate322KeySetKey80-"></a>4806 <span class="k">sub </span><span class="m">_Generate322KeySetKey80</span> <span class="s">{</span>
|
|
|
4820 4807 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4821 4808 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
4822 4809
|
|
|
4823 4810 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'O'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4824 4811 <span class="s">}</span>
|
|
|
4825 4812
|
|
|
4826 4813 <span class="c"># Generate 322 keyset key 81 value as 1/0 indicating its presence/absence or</span>
|
|
|
4827 4814 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4828 4815 <span class="c">#</span>
|
|
|
4829 4816 <span class="c"># Key 81 description: O-S</span>
|
|
|
4830 4817 <span class="c">#</span>
|
|
|
4831 <a name="_Generate322KeySetKey81-"></a>4818 <span class="k">sub </span><span class="m">_Generate322KeySetKey81</span> <span class="s">{</span>
|
|
|
4832 4819 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4833 4820 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
4834 4821
|
|
|
4835 4822 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'S'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4836 4823 <span class="s">}</span>
|
|
|
4837 4824
|
|
|
4838 4825 <span class="c"># Generate 322 keyset key 82 value as 1/0 indicating its presence/absence or</span>
|
|
|
4839 4826 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4840 4827 <span class="c">#</span>
|
|
|
4841 4828 <span class="c"># Key 82 description: O-Cl</span>
|
|
|
4842 4829 <span class="c">#</span>
|
|
|
4843 <a name="_Generate322KeySetKey82-"></a>4830 <span class="k">sub </span><span class="m">_Generate322KeySetKey82</span> <span class="s">{</span>
|
|
|
4844 4831 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4845 4832 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
4846 4833
|
|
|
4847 4834 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'Cl'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4848 4835 <span class="s">}</span>
|
|
|
4849 4836
|
|
|
4850 4837 <span class="c"># Generate 322 keyset key 83 value as 1/0 indicating its presence/absence or</span>
|
|
|
4851 4838 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4852 4839 <span class="c">#</span>
|
|
|
4853 4840 <span class="c"># Key 83 description: O-P</span>
|
|
|
4854 4841 <span class="c">#</span>
|
|
|
4855 <a name="_Generate322KeySetKey83-"></a>4842 <span class="k">sub </span><span class="m">_Generate322KeySetKey83</span> <span class="s">{</span>
|
|
|
4856 4843 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4857 4844 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
4858 4845
|
|
|
4859 4846 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'P'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4860 4847 <span class="s">}</span>
|
|
|
4861 4848
|
|
|
4862 4849 <span class="c"># Generate 322 keyset key 84 value as 1/0 indicating its presence/absence or</span>
|
|
|
4863 4850 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4864 4851 <span class="c">#</span>
|
|
|
4865 4852 <span class="c"># Key 84 description: O-F</span>
|
|
|
4866 4853 <span class="c">#</span>
|
|
|
4867 <a name="_Generate322KeySetKey84-"></a>4854 <span class="k">sub </span><span class="m">_Generate322KeySetKey84</span> <span class="s">{</span>
|
|
|
4868 4855 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4869 4856 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
4870 4857
|
|
|
4871 4858 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'F'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4872 4859 <span class="s">}</span>
|
|
|
4873 4860
|
|
|
4874 4861 <span class="c"># Generate 322 keyset key 85 value as 1/0 indicating its presence/absence or</span>
|
|
|
4875 4862 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4876 4863 <span class="c">#</span>
|
|
|
4877 4864 <span class="c"># Key 85 description: O-Br</span>
|
|
|
4878 4865 <span class="c">#</span>
|
|
|
4879 <a name="_Generate322KeySetKey85-"></a>4866 <span class="k">sub </span><span class="m">_Generate322KeySetKey85</span> <span class="s">{</span>
|
|
|
4880 4867 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4881 4868 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
4882 4869
|
|
|
4883 4870 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'Br'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4884 4871 <span class="s">}</span>
|
|
|
4885 4872
|
|
|
4886 4873 <span class="c"># Generate 322 keyset key 86 value as 1/0 indicating its presence/absence or</span>
|
|
|
4887 4874 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4888 4875 <span class="c">#</span>
|
|
|
4889 4876 <span class="c"># Key 86 description: O-Si</span>
|
|
|
4890 4877 <span class="c">#</span>
|
|
|
4891 <a name="_Generate322KeySetKey86-"></a>4878 <span class="k">sub </span><span class="m">_Generate322KeySetKey86</span> <span class="s">{</span>
|
|
|
4892 4879 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4893 4880 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
4894 4881
|
|
|
4895 4882 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'Si'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4896 4883 <span class="s">}</span>
|
|
|
4897 4884
|
|
|
4898 4885 <span class="c"># Generate 322 keyset key 87 value as 1/0 indicating its presence/absence or</span>
|
|
|
4899 4886 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4900 4887 <span class="c">#</span>
|
|
|
4901 4888 <span class="c"># Key 87 description: O-I</span>
|
|
|
4902 4889 <span class="c">#</span>
|
|
|
4903 <a name="_Generate322KeySetKey87-"></a>4890 <span class="k">sub </span><span class="m">_Generate322KeySetKey87</span> <span class="s">{</span>
|
|
|
4904 4891 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4905 4892 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
4906 4893
|
|
|
4907 4894 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'I'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4908 4895 <span class="s">}</span>
|
|
|
4909 4896
|
|
|
4910 4897 <span class="c"># Generate 322 keyset key 88 value as 1/0 indicating its presence/absence or</span>
|
|
|
4911 4898 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4912 4899 <span class="c">#</span>
|
|
|
4913 4900 <span class="c"># Key 88 description: O-X</span>
|
|
|
4914 4901 <span class="c">#</span>
|
|
|
4915 <a name="_Generate322KeySetKey88-"></a>4902 <span class="k">sub </span><span class="m">_Generate322KeySetKey88</span> <span class="s">{</span>
|
|
|
4916 4903 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4917 4904 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
4918 4905
|
|
|
4919 4906 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'Z'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4920 4907 <span class="s">}</span>
|
|
|
4921 4908
|
|
|
4922 4909 <span class="c"># Generate 322 keyset key 89 value as 1/0 indicating its presence/absence or</span>
|
|
|
4923 4910 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4924 4911 <span class="c">#</span>
|
|
|
4925 4912 <span class="c"># Key 89 description: S-S</span>
|
|
|
4926 4913 <span class="c">#</span>
|
|
|
4927 <a name="_Generate322KeySetKey89-"></a>4914 <span class="k">sub </span><span class="m">_Generate322KeySetKey89</span> <span class="s">{</span>
|
|
|
4928 4915 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4929 4916 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
4930 4917
|
|
|
4931 4918 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'S'</span><span class="cm">,</span> <span class="q">'S'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4932 4919 <span class="s">}</span>
|
|
|
4933 4920
|
|
|
4934 4921 <span class="c"># Generate 322 keyset key 90 value as 1/0 indicating its presence/absence or</span>
|
|
|
4935 4922 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4936 4923 <span class="c">#</span>
|
|
|
4937 4924 <span class="c"># Key 90 description: S-Cl</span>
|
|
|
4938 4925 <span class="c">#</span>
|
|
|
4939 <a name="_Generate322KeySetKey90-"></a>4926 <span class="k">sub </span><span class="m">_Generate322KeySetKey90</span> <span class="s">{</span>
|
|
|
4940 4927 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4941 4928 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
4942 4929
|
|
|
4943 4930 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'S'</span><span class="cm">,</span> <span class="q">'Cl'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4944 4931 <span class="s">}</span>
|
|
|
4945 4932
|
|
|
4946 4933 <span class="c"># Generate 322 keyset key 91 value as 1/0 indicating its presence/absence or</span>
|
|
|
4947 4934 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4948 4935 <span class="c">#</span>
|
|
|
4949 4936 <span class="c"># Key 91 description: S-P</span>
|
|
|
4950 4937 <span class="c">#</span>
|
|
|
4951 <a name="_Generate322KeySetKey91-"></a>4938 <span class="k">sub </span><span class="m">_Generate322KeySetKey91</span> <span class="s">{</span>
|
|
|
4952 4939 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4953 4940 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
4954 4941
|
|
|
4955 4942 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'S'</span><span class="cm">,</span> <span class="q">'P'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4956 4943 <span class="s">}</span>
|
|
|
4957 4944
|
|
|
4958 4945 <span class="c"># Generate 322 keyset key 92 value as 1/0 indicating its presence/absence or</span>
|
|
|
4959 4946 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4960 4947 <span class="c">#</span>
|
|
|
4961 4948 <span class="c"># Key 92 description: S-F</span>
|
|
|
4962 4949 <span class="c">#</span>
|
|
|
4963 <a name="_Generate322KeySetKey92-"></a>4950 <span class="k">sub </span><span class="m">_Generate322KeySetKey92</span> <span class="s">{</span>
|
|
|
4964 4951 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4965 4952 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
4966 4953
|
|
|
4967 4954 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'S'</span><span class="cm">,</span> <span class="q">'F'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4968 4955 <span class="s">}</span>
|
|
|
4969 4956
|
|
|
4970 4957 <span class="c"># Generate 322 keyset key 93 value as 1/0 indicating its presence/absence or</span>
|
|
|
4971 4958 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4972 4959 <span class="c">#</span>
|
|
|
4973 4960 <span class="c"># Key 93 description: S-Br</span>
|
|
|
4974 4961 <span class="c">#</span>
|
|
|
4975 <a name="_Generate322KeySetKey93-"></a>4962 <span class="k">sub </span><span class="m">_Generate322KeySetKey93</span> <span class="s">{</span>
|
|
|
4976 4963 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4977 4964 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
4978 4965
|
|
|
4979 4966 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'S'</span><span class="cm">,</span> <span class="q">'Br'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4980 4967 <span class="s">}</span>
|
|
|
4981 4968
|
|
|
4982 4969 <span class="c"># Generate 322 keyset key 94 value as 1/0 indicating its presence/absence or</span>
|
|
|
4983 4970 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4984 4971 <span class="c">#</span>
|
|
|
4985 4972 <span class="c"># Key 94 description: S-Si</span>
|
|
|
4986 4973 <span class="c">#</span>
|
|
|
4987 <a name="_Generate322KeySetKey94-"></a>4974 <span class="k">sub </span><span class="m">_Generate322KeySetKey94</span> <span class="s">{</span>
|
|
|
4988 4975 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
4989 4976 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
4990 4977
|
|
|
4991 4978 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'S'</span><span class="cm">,</span> <span class="q">'Si'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
4992 4979 <span class="s">}</span>
|
|
|
4993 4980
|
|
|
4994 4981 <span class="c"># Generate 322 keyset key 95 value as 1/0 indicating its presence/absence or</span>
|
|
|
4995 4982 <span class="c"># count of its presence in a molecule.</span>
|
|
|
4996 4983 <span class="c">#</span>
|
|
|
4997 4984 <span class="c"># Key 95 description: S-I</span>
|
|
|
4998 4985 <span class="c">#</span>
|
|
|
4999 <a name="_Generate322KeySetKey95-"></a>4986 <span class="k">sub </span><span class="m">_Generate322KeySetKey95</span> <span class="s">{</span>
|
|
|
5000 4987 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5001 4988 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
5002 4989
|
|
|
5003 4990 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'S'</span><span class="cm">,</span> <span class="q">'I'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5004 4991 <span class="s">}</span>
|
|
|
5005 4992
|
|
|
5006 4993 <span class="c"># Generate 322 keyset key 96 value as 1/0 indicating its presence/absence or</span>
|
|
|
5007 4994 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5008 4995 <span class="c">#</span>
|
|
|
5009 4996 <span class="c"># Key 96 description: S-X</span>
|
|
|
5010 4997 <span class="c">#</span>
|
|
|
5011 <a name="_Generate322KeySetKey96-"></a>4998 <span class="k">sub </span><span class="m">_Generate322KeySetKey96</span> <span class="s">{</span>
|
|
|
5012 4999 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5013 5000 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
5014 5001
|
|
|
5015 5002 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'S'</span><span class="cm">,</span> <span class="q">'Z'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5016 5003 <span class="s">}</span>
|
|
|
5017 5004
|
|
|
5018 5005 <span class="c"># Generate 322 keyset key 97 value as 1/0 indicating its presence/absence or</span>
|
|
|
5019 5006 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5020 5007 <span class="c">#</span>
|
|
|
5021 5008 <span class="c"># Key 97 description: Cl-Cl</span>
|
|
|
5022 5009 <span class="c">#</span>
|
|
|
5023 <a name="_Generate322KeySetKey97-"></a>5010 <span class="k">sub </span><span class="m">_Generate322KeySetKey97</span> <span class="s">{</span>
|
|
|
5024 5011 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5025 5012 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
5026 5013
|
|
|
5027 5014 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Cl'</span><span class="cm">,</span> <span class="q">'Cl'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5028 5015 <span class="s">}</span>
|
|
|
5029 5016
|
|
|
5030 5017 <span class="c"># Generate 322 keyset key 98 value as 1/0 indicating its presence/absence or</span>
|
|
|
5031 5018 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5032 5019 <span class="c">#</span>
|
|
|
5033 5020 <span class="c"># Key 98 description: Cl-P</span>
|
|
|
5034 5021 <span class="c">#</span>
|
|
|
5035 <a name="_Generate322KeySetKey98-"></a>5022 <span class="k">sub </span><span class="m">_Generate322KeySetKey98</span> <span class="s">{</span>
|
|
|
5036 5023 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5037 5024 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
5038 5025
|
|
|
5039 5026 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Cl'</span><span class="cm">,</span> <span class="q">'P'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5040 5027 <span class="s">}</span>
|
|
|
5041 5028
|
|
|
5042 5029 <span class="c"># Generate 322 keyset key 99 value as 1/0 indicating its presence/absence or</span>
|
|
|
5043 5030 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5044 5031 <span class="c">#</span>
|
|
|
5045 5032 <span class="c"># Key 99 description: Cl-F</span>
|
|
|
5046 5033 <span class="c">#</span>
|
|
|
5047 <a name="_Generate322KeySetKey99-"></a>5034 <span class="k">sub </span><span class="m">_Generate322KeySetKey99</span> <span class="s">{</span>
|
|
|
5048 5035 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5049 5036 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
5050 5037
|
|
|
5051 5038 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Cl'</span><span class="cm">,</span> <span class="q">'F'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5052 5039 <span class="s">}</span>
|
|
|
5053 5040
|
|
|
5054 5041 <span class="c"># Generate 322 keyset key 100 value as 1/0 indicating its presence/absence or</span>
|
|
|
5055 5042 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5056 5043 <span class="c">#</span>
|
|
|
5057 5044 <span class="c"># Key 100 description: Cl-Br</span>
|
|
|
5058 5045 <span class="c">#</span>
|
|
|
5059 <a name="_Generate322KeySetKey100-"></a>5046 <span class="k">sub </span><span class="m">_Generate322KeySetKey100</span> <span class="s">{</span>
|
|
|
5060 5047 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5061 5048 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
5062 5049
|
|
|
5063 5050 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Cl'</span><span class="cm">,</span> <span class="q">'Br'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5064 5051 <span class="s">}</span>
|
|
|
5065 5052
|
|
|
5066 5053 <span class="c"># Generate 322 keyset key 101 value as 1/0 indicating its presence/absence or</span>
|
|
|
5067 5054 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5068 5055 <span class="c">#</span>
|
|
|
5069 5056 <span class="c"># Key 101 description: Cl-Si</span>
|
|
|
5070 5057 <span class="c">#</span>
|
|
|
5071 <a name="_Generate322KeySetKey101-"></a>5058 <span class="k">sub </span><span class="m">_Generate322KeySetKey101</span> <span class="s">{</span>
|
|
|
5072 5059 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5073 5060 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
5074 5061
|
|
|
5075 5062 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Cl'</span><span class="cm">,</span> <span class="q">'Si'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5076 5063 <span class="s">}</span>
|
|
|
5077 5064
|
|
|
5078 5065 <span class="c"># Generate 322 keyset key 102 value as 1/0 indicating its presence/absence or</span>
|
|
|
5079 5066 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5080 5067 <span class="c">#</span>
|
|
|
5081 5068 <span class="c"># Key 102 description: Cl-I</span>
|
|
|
5082 5069 <span class="c">#</span>
|
|
|
5083 <a name="_Generate322KeySetKey102-"></a>5070 <span class="k">sub </span><span class="m">_Generate322KeySetKey102</span> <span class="s">{</span>
|
|
|
5084 5071 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5085 5072 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
5086 5073
|
|
|
5087 5074 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Cl'</span><span class="cm">,</span> <span class="q">'I'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5088 5075 <span class="s">}</span>
|
|
|
5089 5076
|
|
|
5090 5077 <span class="c"># Generate 322 keyset key 103 value as 1/0 indicating its presence/absence or</span>
|
|
|
5091 5078 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5092 5079 <span class="c">#</span>
|
|
|
5093 5080 <span class="c"># Key 103 description: Cl-X</span>
|
|
|
5094 5081 <span class="c">#</span>
|
|
|
5095 <a name="_Generate322KeySetKey103-"></a>5082 <span class="k">sub </span><span class="m">_Generate322KeySetKey103</span> <span class="s">{</span>
|
|
|
5096 5083 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5097 5084 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
5098 5085
|
|
|
5099 5086 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Cl'</span><span class="cm">,</span> <span class="q">'Z'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5100 5087 <span class="s">}</span>
|
|
|
5101 5088
|
|
|
5102 5089 <span class="c"># Generate 322 keyset key 104 value as 1/0 indicating its presence/absence or</span>
|
|
|
5103 5090 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5104 5091 <span class="c">#</span>
|
|
|
5105 5092 <span class="c"># Key 104 description: P-P</span>
|
|
|
5106 5093 <span class="c">#</span>
|
|
|
5107 <a name="_Generate322KeySetKey104-"></a>5094 <span class="k">sub </span><span class="m">_Generate322KeySetKey104</span> <span class="s">{</span>
|
|
|
5108 5095 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5109 5096 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
5110 5097
|
|
|
5111 5098 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'P'</span><span class="cm">,</span> <span class="q">'P'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5112 5099 <span class="s">}</span>
|
|
|
5113 5100
|
|
|
5114 5101 <span class="c"># Generate 322 keyset key 105 value as 1/0 indicating its presence/absence or</span>
|
|
|
5115 5102 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5116 5103 <span class="c">#</span>
|
|
|
5117 5104 <span class="c"># Key 105 description: P-F</span>
|
|
|
5118 5105 <span class="c">#</span>
|
|
|
5119 <a name="_Generate322KeySetKey105-"></a>5106 <span class="k">sub </span><span class="m">_Generate322KeySetKey105</span> <span class="s">{</span>
|
|
|
5120 5107 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5121 5108 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
5122 5109
|
|
|
5123 5110 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'P'</span><span class="cm">,</span> <span class="q">'F'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5124 5111 <span class="s">}</span>
|
|
|
5125 5112
|
|
|
5126 5113 <span class="c"># Generate 322 keyset key 106 value as 1/0 indicating its presence/absence or</span>
|
|
|
5127 5114 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5128 5115 <span class="c">#</span>
|
|
|
5129 5116 <span class="c"># Key 106 description: P-Br</span>
|
|
|
5130 5117 <span class="c">#</span>
|
|
|
5131 <a name="_Generate322KeySetKey106-"></a>5118 <span class="k">sub </span><span class="m">_Generate322KeySetKey106</span> <span class="s">{</span>
|
|
|
5132 5119 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5133 5120 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
5134 5121
|
|
|
5135 5122 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'P'</span><span class="cm">,</span> <span class="q">'Br'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5136 5123 <span class="s">}</span>
|
|
|
5137 5124
|
|
|
5138 5125 <span class="c"># Generate 322 keyset key 107 value as 1/0 indicating its presence/absence or</span>
|
|
|
5139 5126 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5140 5127 <span class="c">#</span>
|
|
|
5141 5128 <span class="c"># Key 107 description: P-Si</span>
|
|
|
5142 5129 <span class="c">#</span>
|
|
|
5143 <a name="_Generate322KeySetKey107-"></a>5130 <span class="k">sub </span><span class="m">_Generate322KeySetKey107</span> <span class="s">{</span>
|
|
|
5144 5131 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5145 5132 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
5146 5133
|
|
|
5147 5134 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'P'</span><span class="cm">,</span> <span class="q">'Si'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5148 5135 <span class="s">}</span>
|
|
|
5149 5136
|
|
|
5150 5137 <span class="c"># Generate 322 keyset key 108 value as 1/0 indicating its presence/absence or</span>
|
|
|
5151 5138 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5152 5139 <span class="c">#</span>
|
|
|
5153 5140 <span class="c"># Key 108 description: P-I</span>
|
|
|
5154 5141 <span class="c">#</span>
|
|
|
5155 <a name="_Generate322KeySetKey108-"></a>5142 <span class="k">sub </span><span class="m">_Generate322KeySetKey108</span> <span class="s">{</span>
|
|
|
5156 5143 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5157 5144 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
5158 5145
|
|
|
5159 5146 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'P'</span><span class="cm">,</span> <span class="q">'I'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5160 5147 <span class="s">}</span>
|
|
|
5161 5148
|
|
|
5162 5149 <span class="c"># Generate 322 keyset key 109 value as 1/0 indicating its presence/absence or</span>
|
|
|
5163 5150 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5164 5151 <span class="c">#</span>
|
|
|
5165 5152 <span class="c"># Key 109 description: P-X</span>
|
|
|
5166 5153 <span class="c">#</span>
|
|
|
5167 <a name="_Generate322KeySetKey109-"></a>5154 <span class="k">sub </span><span class="m">_Generate322KeySetKey109</span> <span class="s">{</span>
|
|
|
5168 5155 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5169 5156 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
5170 5157
|
|
|
5171 5158 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'P'</span><span class="cm">,</span> <span class="q">'Z'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5172 5159 <span class="s">}</span>
|
|
|
5173 5160
|
|
|
5174 5161 <span class="c"># Generate 322 keyset key 110 value as 1/0 indicating its presence/absence or</span>
|
|
|
5175 5162 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5176 5163 <span class="c">#</span>
|
|
|
5177 5164 <span class="c"># Key 110 description: F-F</span>
|
|
|
5178 5165 <span class="c">#</span>
|
|
|
5179 <a name="_Generate322KeySetKey110-"></a>5166 <span class="k">sub </span><span class="m">_Generate322KeySetKey110</span> <span class="s">{</span>
|
|
|
5180 5167 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5181 5168 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
5182 5169
|
|
|
5183 5170 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'F'</span><span class="cm">,</span> <span class="q">'F'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5184 5171 <span class="s">}</span>
|
|
|
5185 5172
|
|
|
5186 5173 <span class="c"># Generate 322 keyset key 111 value as 1/0 indicating its presence/absence or</span>
|
|
|
5187 5174 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5188 5175 <span class="c">#</span>
|
|
|
5189 5176 <span class="c"># Key 111 description: F-Br</span>
|
|
|
5190 5177 <span class="c">#</span>
|
|
|
5191 <a name="_Generate322KeySetKey111-"></a>5178 <span class="k">sub </span><span class="m">_Generate322KeySetKey111</span> <span class="s">{</span>
|
|
|
5192 5179 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5193 5180 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
5194 5181
|
|
|
5195 5182 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'F'</span><span class="cm">,</span> <span class="q">'Br'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5196 5183 <span class="s">}</span>
|
|
|
5197 5184
|
|
|
5198 5185 <span class="c"># Generate 322 keyset key 112 value as 1/0 indicating its presence/absence or</span>
|
|
|
5199 5186 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5200 5187 <span class="c">#</span>
|
|
|
5201 5188 <span class="c"># Key 112 description: F-Si</span>
|
|
|
5202 5189 <span class="c">#</span>
|
|
|
5203 <a name="_Generate322KeySetKey112-"></a>5190 <span class="k">sub </span><span class="m">_Generate322KeySetKey112</span> <span class="s">{</span>
|
|
|
5204 5191 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5205 5192 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
5206 5193
|
|
|
5207 5194 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'F'</span><span class="cm">,</span> <span class="q">'Si'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5208 5195 <span class="s">}</span>
|
|
|
5209 5196
|
|
|
5210 5197 <span class="c"># Generate 322 keyset key 113 value as 1/0 indicating its presence/absence or</span>
|
|
|
5211 5198 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5212 5199 <span class="c">#</span>
|
|
|
5213 5200 <span class="c"># Key 113 description: F-I</span>
|
|
|
5214 5201 <span class="c">#</span>
|
|
|
5215 <a name="_Generate322KeySetKey113-"></a>5202 <span class="k">sub </span><span class="m">_Generate322KeySetKey113</span> <span class="s">{</span>
|
|
|
5216 5203 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5217 5204 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
5218 5205
|
|
|
5219 5206 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'F'</span><span class="cm">,</span> <span class="q">'I'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5220 5207 <span class="s">}</span>
|
|
|
5221 5208
|
|
|
5222 5209 <span class="c"># Generate 322 keyset key 114 value as 1/0 indicating its presence/absence or</span>
|
|
|
5223 5210 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5224 5211 <span class="c">#</span>
|
|
|
5225 5212 <span class="c"># Key 114 description: F-X</span>
|
|
|
5226 5213 <span class="c">#</span>
|
|
|
5227 <a name="_Generate322KeySetKey114-"></a>5214 <span class="k">sub </span><span class="m">_Generate322KeySetKey114</span> <span class="s">{</span>
|
|
|
5228 5215 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5229 5216 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
5230 5217
|
|
|
5231 5218 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'F'</span><span class="cm">,</span> <span class="q">'Z'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5232 5219 <span class="s">}</span>
|
|
|
5233 5220
|
|
|
5234 5221 <span class="c"># Generate 322 keyset key 115 value as 1/0 indicating its presence/absence or</span>
|
|
|
5235 5222 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5236 5223 <span class="c">#</span>
|
|
|
5237 5224 <span class="c"># Key 115 description: Br-Br</span>
|
|
|
5238 5225 <span class="c">#</span>
|
|
|
5239 <a name="_Generate322KeySetKey115-"></a>5226 <span class="k">sub </span><span class="m">_Generate322KeySetKey115</span> <span class="s">{</span>
|
|
|
5240 5227 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5241 5228 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
5242 5229
|
|
|
5243 5230 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Br'</span><span class="cm">,</span> <span class="q">'Br'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5244 5231 <span class="s">}</span>
|
|
|
5245 5232
|
|
|
5246 5233 <span class="c"># Generate 322 keyset key 116 value as 1/0 indicating its presence/absence or</span>
|
|
|
5247 5234 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5248 5235 <span class="c">#</span>
|
|
|
5249 5236 <span class="c"># Key 116 description: Br-Si</span>
|
|
|
5250 5237 <span class="c">#</span>
|
|
|
5251 <a name="_Generate322KeySetKey116-"></a>5238 <span class="k">sub </span><span class="m">_Generate322KeySetKey116</span> <span class="s">{</span>
|
|
|
5252 5239 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5253 5240 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
5254 5241
|
|
|
5255 5242 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Br'</span><span class="cm">,</span> <span class="q">'Si'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5256 5243 <span class="s">}</span>
|
|
|
5257 5244
|
|
|
5258 5245 <span class="c"># Generate 322 keyset key 117 value as 1/0 indicating its presence/absence or</span>
|
|
|
5259 5246 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5260 5247 <span class="c">#</span>
|
|
|
5261 5248 <span class="c"># Key 117 description: Br-I</span>
|
|
|
5262 5249 <span class="c">#</span>
|
|
|
5263 <a name="_Generate322KeySetKey117-"></a>5250 <span class="k">sub </span><span class="m">_Generate322KeySetKey117</span> <span class="s">{</span>
|
|
|
5264 5251 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5265 5252 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
5266 5253
|
|
|
5267 5254 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Br'</span><span class="cm">,</span> <span class="q">'I'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5268 5255 <span class="s">}</span>
|
|
|
5269 5256
|
|
|
5270 5257 <span class="c"># Generate 322 keyset key 118 value as 1/0 indicating its presence/absence or</span>
|
|
|
5271 5258 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5272 5259 <span class="c">#</span>
|
|
|
5273 5260 <span class="c"># Key 118 description: Br-X</span>
|
|
|
5274 5261 <span class="c">#</span>
|
|
|
5275 <a name="_Generate322KeySetKey118-"></a>5262 <span class="k">sub </span><span class="m">_Generate322KeySetKey118</span> <span class="s">{</span>
|
|
|
5276 5263 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5277 5264 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
5278 5265
|
|
|
5279 5266 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Br'</span><span class="cm">,</span> <span class="q">'Z'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5280 5267 <span class="s">}</span>
|
|
|
5281 5268
|
|
|
5282 5269 <span class="c"># Generate 322 keyset key 119 value as 1/0 indicating its presence/absence or</span>
|
|
|
5283 5270 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5284 5271 <span class="c">#</span>
|
|
|
5285 5272 <span class="c"># Key 119 description: Si-Si</span>
|
|
|
5286 5273 <span class="c">#</span>
|
|
|
5287 <a name="_Generate322KeySetKey119-"></a>5274 <span class="k">sub </span><span class="m">_Generate322KeySetKey119</span> <span class="s">{</span>
|
|
|
5288 5275 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5289 5276 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
5290 5277
|
|
|
5291 5278 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Si'</span><span class="cm">,</span> <span class="q">'Si'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5292 5279 <span class="s">}</span>
|
|
|
5293 5280
|
|
|
5294 5281 <span class="c"># Generate 322 keyset key 120 value as 1/0 indicating its presence/absence or</span>
|
|
|
5295 5282 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5296 5283 <span class="c">#</span>
|
|
|
5297 5284 <span class="c"># Key 120 description: Si-I</span>
|
|
|
5298 5285 <span class="c">#</span>
|
|
|
5299 <a name="_Generate322KeySetKey120-"></a>5286 <span class="k">sub </span><span class="m">_Generate322KeySetKey120</span> <span class="s">{</span>
|
|
|
5300 5287 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5301 5288 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
5302 5289
|
|
|
5303 5290 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Si'</span><span class="cm">,</span> <span class="q">'I'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5304 5291 <span class="s">}</span>
|
|
|
5305 5292
|
|
|
5306 5293 <span class="c"># Generate 322 keyset key 121 value as 1/0 indicating its presence/absence or</span>
|
|
|
5307 5294 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5308 5295 <span class="c">#</span>
|
|
|
5309 5296 <span class="c"># Key 121 description: Si-X</span>
|
|
|
5310 5297 <span class="c">#</span>
|
|
|
5311 <a name="_Generate322KeySetKey121-"></a>5298 <span class="k">sub </span><span class="m">_Generate322KeySetKey121</span> <span class="s">{</span>
|
|
|
5312 5299 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5313 5300 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
5314 5301
|
|
|
5315 5302 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Si'</span><span class="cm">,</span> <span class="q">'Z'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5316 5303 <span class="s">}</span>
|
|
|
5317 5304
|
|
|
5318 5305 <span class="c"># Generate 322 keyset key 122 value as 1/0 indicating its presence/absence or</span>
|
|
|
5319 5306 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5320 5307 <span class="c">#</span>
|
|
|
5321 5308 <span class="c"># Key 122 description: I-I</span>
|
|
|
5322 5309 <span class="c">#</span>
|
|
|
5323 <a name="_Generate322KeySetKey122-"></a>5310 <span class="k">sub </span><span class="m">_Generate322KeySetKey122</span> <span class="s">{</span>
|
|
|
5324 5311 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5325 5312 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
5326 5313
|
|
|
5327 5314 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'I'</span><span class="cm">,</span> <span class="q">'I'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5328 5315 <span class="s">}</span>
|
|
|
5329 5316
|
|
|
5330 5317 <span class="c"># Generate 322 keyset key 123 value as 1/0 indicating its presence/absence or</span>
|
|
|
5331 5318 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5332 5319 <span class="c">#</span>
|
|
|
5333 5320 <span class="c"># Key 123 description: I-X</span>
|
|
|
5334 5321 <span class="c">#</span>
|
|
|
5335 <a name="_Generate322KeySetKey123-"></a>5322 <span class="k">sub </span><span class="m">_Generate322KeySetKey123</span> <span class="s">{</span>
|
|
|
5336 5323 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5337 5324 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
5338 5325
|
|
|
5339 5326 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'I'</span><span class="cm">,</span> <span class="q">'Z'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5340 5327 <span class="s">}</span>
|
|
|
5341 5328
|
|
|
5342 5329 <span class="c"># Generate 322 keyset key 124 value as 1/0 indicating its presence/absence or</span>
|
|
|
5343 5330 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5344 5331 <span class="c">#</span>
|
|
|
5345 5332 <span class="c"># Key 124 description: X-X</span>
|
|
|
5346 5333 <span class="c">#</span>
|
|
|
5347 <a name="_Generate322KeySetKey124-"></a>5334 <span class="k">sub </span><span class="m">_Generate322KeySetKey124</span> <span class="s">{</span>
|
|
|
5348 5335 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5349 5336 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'-'</span><span class="sc">;</span>
|
|
|
5350 5337
|
|
|
5351 5338 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Z'</span><span class="cm">,</span> <span class="q">'Z'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5352 5339 <span class="s">}</span>
|
|
|
5353 5340
|
|
|
5354 5341 <span class="c"># Generate 322 keyset key 125 value as 1/0 indicating its presence/absence or</span>
|
|
|
5355 5342 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5356 5343 <span class="c">#</span>
|
|
|
5357 5344 <span class="c"># Key 125 description: C=C</span>
|
|
|
5358 5345 <span class="c">#</span>
|
|
|
5359 <a name="_Generate322KeySetKey125-"></a>5346 <span class="k">sub </span><span class="m">_Generate322KeySetKey125</span> <span class="s">{</span>
|
|
|
5360 5347 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5361 5348 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5362 5349
|
|
|
5363 5350 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'C'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5364 5351 <span class="s">}</span>
|
|
|
5365 5352
|
|
|
5366 5353 <span class="c"># Generate 322 keyset key 126 value as 1/0 indicating its presence/absence or</span>
|
|
|
5367 5354 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5368 5355 <span class="c">#</span>
|
|
|
5369 5356 <span class="c"># Key 126 description: C=N</span>
|
|
|
5370 5357 <span class="c">#</span>
|
|
|
5371 <a name="_Generate322KeySetKey126-"></a>5358 <span class="k">sub </span><span class="m">_Generate322KeySetKey126</span> <span class="s">{</span>
|
|
|
5372 5359 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5373 5360 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5374 5361
|
|
|
5375 5362 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'N'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5376 5363 <span class="s">}</span>
|
|
|
5377 5364
|
|
|
5378 5365 <span class="c"># Generate 322 keyset key 127 value as 1/0 indicating its presence/absence or</span>
|
|
|
5379 5366 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5380 5367 <span class="c">#</span>
|
|
|
5381 5368 <span class="c"># Key 127 description: C=O</span>
|
|
|
5382 5369 <span class="c">#</span>
|
|
|
5383 <a name="_Generate322KeySetKey127-"></a>5370 <span class="k">sub </span><span class="m">_Generate322KeySetKey127</span> <span class="s">{</span>
|
|
|
5384 5371 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5385 5372 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5386 5373
|
|
|
5387 5374 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'O'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5388 5375 <span class="s">}</span>
|
|
|
5389 5376
|
|
|
5390 5377 <span class="c"># Generate 322 keyset key 128 value as 1/0 indicating its presence/absence or</span>
|
|
|
5391 5378 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5392 5379 <span class="c">#</span>
|
|
|
5393 5380 <span class="c"># Key 128 description: C=S</span>
|
|
|
5394 5381 <span class="c">#</span>
|
|
|
5395 <a name="_Generate322KeySetKey128-"></a>5382 <span class="k">sub </span><span class="m">_Generate322KeySetKey128</span> <span class="s">{</span>
|
|
|
5396 5383 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5397 5384 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5398 5385
|
|
|
5399 5386 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'S'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5400 5387 <span class="s">}</span>
|
|
|
5401 5388
|
|
|
5402 5389 <span class="c"># Generate 322 keyset key 129 value as 1/0 indicating its presence/absence or</span>
|
|
|
5403 5390 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5404 5391 <span class="c">#</span>
|
|
|
5405 5392 <span class="c"># Key 129 description: C=Cl</span>
|
|
|
5406 5393 <span class="c">#</span>
|
|
|
5407 <a name="_Generate322KeySetKey129-"></a>5394 <span class="k">sub </span><span class="m">_Generate322KeySetKey129</span> <span class="s">{</span>
|
|
|
5408 5395 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5409 5396 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5410 5397
|
|
|
5411 5398 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'Cl'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5412 5399 <span class="s">}</span>
|
|
|
5413 5400
|
|
|
5414 5401 <span class="c"># Generate 322 keyset key 130 value as 1/0 indicating its presence/absence or</span>
|
|
|
5415 5402 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5416 5403 <span class="c">#</span>
|
|
|
5417 5404 <span class="c"># Key 130 description: C=P</span>
|
|
|
5418 5405 <span class="c">#</span>
|
|
|
5419 <a name="_Generate322KeySetKey130-"></a>5406 <span class="k">sub </span><span class="m">_Generate322KeySetKey130</span> <span class="s">{</span>
|
|
|
5420 5407 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5421 5408 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5422 5409
|
|
|
5423 5410 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'P'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5424 5411 <span class="s">}</span>
|
|
|
5425 5412
|
|
|
5426 5413 <span class="c"># Generate 322 keyset key 131 value as 1/0 indicating its presence/absence or</span>
|
|
|
5427 5414 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5428 5415 <span class="c">#</span>
|
|
|
5429 5416 <span class="c"># Key 131 description: C=F</span>
|
|
|
5430 5417 <span class="c">#</span>
|
|
|
5431 <a name="_Generate322KeySetKey131-"></a>5418 <span class="k">sub </span><span class="m">_Generate322KeySetKey131</span> <span class="s">{</span>
|
|
|
5432 5419 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5433 5420 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5434 5421
|
|
|
5435 5422 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'F'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5436 5423 <span class="s">}</span>
|
|
|
5437 5424
|
|
|
5438 5425 <span class="c"># Generate 322 keyset key 132 value as 1/0 indicating its presence/absence or</span>
|
|
|
5439 5426 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5440 5427 <span class="c">#</span>
|
|
|
5441 5428 <span class="c"># Key 132 description: C=Br</span>
|
|
|
5442 5429 <span class="c">#</span>
|
|
|
5443 <a name="_Generate322KeySetKey132-"></a>5430 <span class="k">sub </span><span class="m">_Generate322KeySetKey132</span> <span class="s">{</span>
|
|
|
5444 5431 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5445 5432 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5446 5433
|
|
|
5447 5434 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'Br'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5448 5435 <span class="s">}</span>
|
|
|
5449 5436
|
|
|
5450 5437 <span class="c"># Generate 322 keyset key 133 value as 1/0 indicating its presence/absence or</span>
|
|
|
5451 5438 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5452 5439 <span class="c">#</span>
|
|
|
5453 5440 <span class="c"># Key 133 description: C=Si</span>
|
|
|
5454 5441 <span class="c">#</span>
|
|
|
5455 <a name="_Generate322KeySetKey133-"></a>5442 <span class="k">sub </span><span class="m">_Generate322KeySetKey133</span> <span class="s">{</span>
|
|
|
5456 5443 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5457 5444 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5458 5445
|
|
|
5459 5446 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'Si'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5460 5447 <span class="s">}</span>
|
|
|
5461 5448
|
|
|
5462 5449 <span class="c"># Generate 322 keyset key 134 value as 1/0 indicating its presence/absence or</span>
|
|
|
5463 5450 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5464 5451 <span class="c">#</span>
|
|
|
5465 5452 <span class="c"># Key 134 description: C=I</span>
|
|
|
5466 5453 <span class="c">#</span>
|
|
|
5467 <a name="_Generate322KeySetKey134-"></a>5454 <span class="k">sub </span><span class="m">_Generate322KeySetKey134</span> <span class="s">{</span>
|
|
|
5468 5455 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5469 5456 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5470 5457
|
|
|
5471 5458 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'I'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5472 5459 <span class="s">}</span>
|
|
|
5473 5460
|
|
|
5474 5461 <span class="c"># Generate 322 keyset key 135 value as 1/0 indicating its presence/absence or</span>
|
|
|
5475 5462 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5476 5463 <span class="c">#</span>
|
|
|
5477 5464 <span class="c"># Key 135 description: C=X</span>
|
|
|
5478 5465 <span class="c">#</span>
|
|
|
5479 <a name="_Generate322KeySetKey135-"></a>5466 <span class="k">sub </span><span class="m">_Generate322KeySetKey135</span> <span class="s">{</span>
|
|
|
5480 5467 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5481 5468 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5482 5469
|
|
|
5483 5470 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'Z'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5484 5471 <span class="s">}</span>
|
|
|
5485 5472
|
|
|
5486 5473 <span class="c"># Generate 322 keyset key 136 value as 1/0 indicating its presence/absence or</span>
|
|
|
5487 5474 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5488 5475 <span class="c">#</span>
|
|
|
5489 5476 <span class="c"># Key 136 description: N=N</span>
|
|
|
5490 5477 <span class="c">#</span>
|
|
|
5491 <a name="_Generate322KeySetKey136-"></a>5478 <span class="k">sub </span><span class="m">_Generate322KeySetKey136</span> <span class="s">{</span>
|
|
|
5492 5479 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5493 5480 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5494 5481
|
|
|
5495 5482 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'N'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5496 5483 <span class="s">}</span>
|
|
|
5497 5484
|
|
|
5498 5485 <span class="c"># Generate 322 keyset key 137 value as 1/0 indicating its presence/absence or</span>
|
|
|
5499 5486 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5500 5487 <span class="c">#</span>
|
|
|
5501 5488 <span class="c"># Key 137 description: N=O</span>
|
|
|
5502 5489 <span class="c">#</span>
|
|
|
5503 <a name="_Generate322KeySetKey137-"></a>5490 <span class="k">sub </span><span class="m">_Generate322KeySetKey137</span> <span class="s">{</span>
|
|
|
5504 5491 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5505 5492 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5506 5493
|
|
|
5507 5494 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'O'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5508 5495 <span class="s">}</span>
|
|
|
5509 5496
|
|
|
5510 5497 <span class="c"># Generate 322 keyset key 138 value as 1/0 indicating its presence/absence or</span>
|
|
|
5511 5498 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5512 5499 <span class="c">#</span>
|
|
|
5513 5500 <span class="c"># Key 138 description: N=S</span>
|
|
|
5514 5501 <span class="c">#</span>
|
|
|
5515 <a name="_Generate322KeySetKey138-"></a>5502 <span class="k">sub </span><span class="m">_Generate322KeySetKey138</span> <span class="s">{</span>
|
|
|
5516 5503 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5517 5504 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5518 5505
|
|
|
5519 5506 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'S'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5520 5507 <span class="s">}</span>
|
|
|
5521 5508
|
|
|
5522 5509 <span class="c"># Generate 322 keyset key 139 value as 1/0 indicating its presence/absence or</span>
|
|
|
5523 5510 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5524 5511 <span class="c">#</span>
|
|
|
5525 5512 <span class="c"># Key 139 description: N=Cl</span>
|
|
|
5526 5513 <span class="c">#</span>
|
|
|
5527 <a name="_Generate322KeySetKey139-"></a>5514 <span class="k">sub </span><span class="m">_Generate322KeySetKey139</span> <span class="s">{</span>
|
|
|
5528 5515 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5529 5516 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5530 5517
|
|
|
5531 5518 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'Cl'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5532 5519 <span class="s">}</span>
|
|
|
5533 5520
|
|
|
5534 5521 <span class="c"># Generate 322 keyset key 140 value as 1/0 indicating its presence/absence or</span>
|
|
|
5535 5522 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5536 5523 <span class="c">#</span>
|
|
|
5537 5524 <span class="c"># Key 140 description: N=P</span>
|
|
|
5538 5525 <span class="c">#</span>
|
|
|
5539 <a name="_Generate322KeySetKey140-"></a>5526 <span class="k">sub </span><span class="m">_Generate322KeySetKey140</span> <span class="s">{</span>
|
|
|
5540 5527 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5541 5528 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5542 5529
|
|
|
5543 5530 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'P'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5544 5531 <span class="s">}</span>
|
|
|
5545 5532
|
|
|
5546 5533 <span class="c"># Generate 322 keyset key 141 value as 1/0 indicating its presence/absence or</span>
|
|
|
5547 5534 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5548 5535 <span class="c">#</span>
|
|
|
5549 5536 <span class="c"># Key 141 description: N=F</span>
|
|
|
5550 5537 <span class="c">#</span>
|
|
|
5551 <a name="_Generate322KeySetKey141-"></a>5538 <span class="k">sub </span><span class="m">_Generate322KeySetKey141</span> <span class="s">{</span>
|
|
|
5552 5539 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5553 5540 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5554 5541
|
|
|
5555 5542 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'F'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5556 5543 <span class="s">}</span>
|
|
|
5557 5544
|
|
|
5558 5545 <span class="c"># Generate 322 keyset key 142 value as 1/0 indicating its presence/absence or</span>
|
|
|
5559 5546 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5560 5547 <span class="c">#</span>
|
|
|
5561 5548 <span class="c"># Key 142 description: N=Br</span>
|
|
|
5562 5549 <span class="c">#</span>
|
|
|
5563 <a name="_Generate322KeySetKey142-"></a>5550 <span class="k">sub </span><span class="m">_Generate322KeySetKey142</span> <span class="s">{</span>
|
|
|
5564 5551 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5565 5552 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5566 5553
|
|
|
5567 5554 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'Br'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5568 5555 <span class="s">}</span>
|
|
|
5569 5556
|
|
|
5570 5557 <span class="c"># Generate 322 keyset key 143 value as 1/0 indicating its presence/absence or</span>
|
|
|
5571 5558 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5572 5559 <span class="c">#</span>
|
|
|
5573 5560 <span class="c"># Key 143 description: N=Si</span>
|
|
|
5574 5561 <span class="c">#</span>
|
|
|
5575 <a name="_Generate322KeySetKey143-"></a>5562 <span class="k">sub </span><span class="m">_Generate322KeySetKey143</span> <span class="s">{</span>
|
|
|
5576 5563 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5577 5564 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5578 5565
|
|
|
5579 5566 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'Si'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5580 5567 <span class="s">}</span>
|
|
|
5581 5568
|
|
|
5582 5569 <span class="c"># Generate 322 keyset key 144 value as 1/0 indicating its presence/absence or</span>
|
|
|
5583 5570 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5584 5571 <span class="c">#</span>
|
|
|
5585 5572 <span class="c"># Key 144 description: N=I</span>
|
|
|
5586 5573 <span class="c">#</span>
|
|
|
5587 <a name="_Generate322KeySetKey144-"></a>5574 <span class="k">sub </span><span class="m">_Generate322KeySetKey144</span> <span class="s">{</span>
|
|
|
5588 5575 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5589 5576 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5590 5577
|
|
|
5591 5578 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'I'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5592 5579 <span class="s">}</span>
|
|
|
5593 5580
|
|
|
5594 5581 <span class="c"># Generate 322 keyset key 145 value as 1/0 indicating its presence/absence or</span>
|
|
|
5595 5582 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5596 5583 <span class="c">#</span>
|
|
|
5597 5584 <span class="c"># Key 145 description: N=X</span>
|
|
|
5598 5585 <span class="c">#</span>
|
|
|
5599 <a name="_Generate322KeySetKey145-"></a>5586 <span class="k">sub </span><span class="m">_Generate322KeySetKey145</span> <span class="s">{</span>
|
|
|
5600 5587 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5601 5588 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5602 5589
|
|
|
5603 5590 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'Z'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5604 5591 <span class="s">}</span>
|
|
|
5605 5592
|
|
|
5606 5593 <span class="c"># Generate 322 keyset key 146 value as 1/0 indicating its presence/absence or</span>
|
|
|
5607 5594 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5608 5595 <span class="c">#</span>
|
|
|
5609 5596 <span class="c"># Key 146 description: O=O</span>
|
|
|
5610 5597 <span class="c">#</span>
|
|
|
5611 <a name="_Generate322KeySetKey146-"></a>5598 <span class="k">sub </span><span class="m">_Generate322KeySetKey146</span> <span class="s">{</span>
|
|
|
5612 5599 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5613 5600 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5614 5601
|
|
|
5615 5602 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'O'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5616 5603 <span class="s">}</span>
|
|
|
5617 5604
|
|
|
5618 5605 <span class="c"># Generate 322 keyset key 147 value as 1/0 indicating its presence/absence or</span>
|
|
|
5619 5606 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5620 5607 <span class="c">#</span>
|
|
|
5621 5608 <span class="c"># Key 147 description: O=S</span>
|
|
|
5622 5609 <span class="c">#</span>
|
|
|
5623 <a name="_Generate322KeySetKey147-"></a>5610 <span class="k">sub </span><span class="m">_Generate322KeySetKey147</span> <span class="s">{</span>
|
|
|
5624 5611 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5625 5612 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5626 5613
|
|
|
5627 5614 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'S'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5628 5615 <span class="s">}</span>
|
|
|
5629 5616
|
|
|
5630 5617 <span class="c"># Generate 322 keyset key 148 value as 1/0 indicating its presence/absence or</span>
|
|
|
5631 5618 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5632 5619 <span class="c">#</span>
|
|
|
5633 5620 <span class="c"># Key 148 description: O=Cl</span>
|
|
|
5634 5621 <span class="c">#</span>
|
|
|
5635 <a name="_Generate322KeySetKey148-"></a>5622 <span class="k">sub </span><span class="m">_Generate322KeySetKey148</span> <span class="s">{</span>
|
|
|
5636 5623 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5637 5624 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5638 5625
|
|
|
5639 5626 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'Cl'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5640 5627 <span class="s">}</span>
|
|
|
5641 5628
|
|
|
5642 5629 <span class="c"># Generate 322 keyset key 149 value as 1/0 indicating its presence/absence or</span>
|
|
|
5643 5630 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5644 5631 <span class="c">#</span>
|
|
|
5645 5632 <span class="c"># Key 149 description: O=P</span>
|
|
|
5646 5633 <span class="c">#</span>
|
|
|
5647 <a name="_Generate322KeySetKey149-"></a>5634 <span class="k">sub </span><span class="m">_Generate322KeySetKey149</span> <span class="s">{</span>
|
|
|
5648 5635 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5649 5636 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5650 5637
|
|
|
5651 5638 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'P'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5652 5639 <span class="s">}</span>
|
|
|
5653 5640
|
|
|
5654 5641 <span class="c"># Generate 322 keyset key 150 value as 1/0 indicating its presence/absence or</span>
|
|
|
5655 5642 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5656 5643 <span class="c">#</span>
|
|
|
5657 5644 <span class="c"># Key 150 description: O=F</span>
|
|
|
5658 5645 <span class="c">#</span>
|
|
|
5659 <a name="_Generate322KeySetKey150-"></a>5646 <span class="k">sub </span><span class="m">_Generate322KeySetKey150</span> <span class="s">{</span>
|
|
|
5660 5647 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5661 5648 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5662 5649
|
|
|
5663 5650 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'F'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5664 5651 <span class="s">}</span>
|
|
|
5665 5652
|
|
|
5666 5653 <span class="c"># Generate 322 keyset key 151 value as 1/0 indicating its presence/absence or</span>
|
|
|
5667 5654 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5668 5655 <span class="c">#</span>
|
|
|
5669 5656 <span class="c"># Key 151 description: O=Br</span>
|
|
|
5670 5657 <span class="c">#</span>
|
|
|
5671 <a name="_Generate322KeySetKey151-"></a>5658 <span class="k">sub </span><span class="m">_Generate322KeySetKey151</span> <span class="s">{</span>
|
|
|
5672 5659 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5673 5660 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5674 5661
|
|
|
5675 5662 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'Br'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5676 5663 <span class="s">}</span>
|
|
|
5677 5664
|
|
|
5678 5665 <span class="c"># Generate 322 keyset key 152 value as 1/0 indicating its presence/absence or</span>
|
|
|
5679 5666 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5680 5667 <span class="c">#</span>
|
|
|
5681 5668 <span class="c"># Key 152 description: O=Si</span>
|
|
|
5682 5669 <span class="c">#</span>
|
|
|
5683 <a name="_Generate322KeySetKey152-"></a>5670 <span class="k">sub </span><span class="m">_Generate322KeySetKey152</span> <span class="s">{</span>
|
|
|
5684 5671 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5685 5672 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5686 5673
|
|
|
5687 5674 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'Si'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5688 5675 <span class="s">}</span>
|
|
|
5689 5676
|
|
|
5690 5677 <span class="c"># Generate 322 keyset key 153 value as 1/0 indicating its presence/absence or</span>
|
|
|
5691 5678 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5692 5679 <span class="c">#</span>
|
|
|
5693 5680 <span class="c"># Key 153 description: O=I</span>
|
|
|
5694 5681 <span class="c">#</span>
|
|
|
5695 <a name="_Generate322KeySetKey153-"></a>5682 <span class="k">sub </span><span class="m">_Generate322KeySetKey153</span> <span class="s">{</span>
|
|
|
5696 5683 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5697 5684 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5698 5685
|
|
|
5699 5686 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'I'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5700 5687 <span class="s">}</span>
|
|
|
5701 5688
|
|
|
5702 5689 <span class="c"># Generate 322 keyset key 154 value as 1/0 indicating its presence/absence or</span>
|
|
|
5703 5690 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5704 5691 <span class="c">#</span>
|
|
|
5705 5692 <span class="c"># Key 154 description: O=X</span>
|
|
|
5706 5693 <span class="c">#</span>
|
|
|
5707 <a name="_Generate322KeySetKey154-"></a>5694 <span class="k">sub </span><span class="m">_Generate322KeySetKey154</span> <span class="s">{</span>
|
|
|
5708 5695 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5709 5696 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5710 5697
|
|
|
5711 5698 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'Z'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5712 5699 <span class="s">}</span>
|
|
|
5713 5700
|
|
|
5714 5701 <span class="c"># Generate 322 keyset key 155 value as 1/0 indicating its presence/absence or</span>
|
|
|
5715 5702 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5716 5703 <span class="c">#</span>
|
|
|
5717 5704 <span class="c"># Key 155 description: S=S</span>
|
|
|
5718 5705 <span class="c">#</span>
|
|
|
5719 <a name="_Generate322KeySetKey155-"></a>5706 <span class="k">sub </span><span class="m">_Generate322KeySetKey155</span> <span class="s">{</span>
|
|
|
5720 5707 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5721 5708 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5722 5709
|
|
|
5723 5710 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'S'</span><span class="cm">,</span> <span class="q">'S'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5724 5711 <span class="s">}</span>
|
|
|
5725 5712
|
|
|
5726 5713 <span class="c"># Generate 322 keyset key 156 value as 1/0 indicating its presence/absence or</span>
|
|
|
5727 5714 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5728 5715 <span class="c">#</span>
|
|
|
5729 5716 <span class="c"># Key 156 description: S=Cl</span>
|
|
|
5730 5717 <span class="c">#</span>
|
|
|
5731 <a name="_Generate322KeySetKey156-"></a>5718 <span class="k">sub </span><span class="m">_Generate322KeySetKey156</span> <span class="s">{</span>
|
|
|
5732 5719 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5733 5720 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5734 5721
|
|
|
5735 5722 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'S'</span><span class="cm">,</span> <span class="q">'Cl'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5736 5723 <span class="s">}</span>
|
|
|
5737 5724
|
|
|
5738 5725 <span class="c"># Generate 322 keyset key 157 value as 1/0 indicating its presence/absence or</span>
|
|
|
5739 5726 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5740 5727 <span class="c">#</span>
|
|
|
5741 5728 <span class="c"># Key 157 description: S=P</span>
|
|
|
5742 5729 <span class="c">#</span>
|
|
|
5743 <a name="_Generate322KeySetKey157-"></a>5730 <span class="k">sub </span><span class="m">_Generate322KeySetKey157</span> <span class="s">{</span>
|
|
|
5744 5731 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5745 5732 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5746 5733
|
|
|
5747 5734 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'S'</span><span class="cm">,</span> <span class="q">'P'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5748 5735 <span class="s">}</span>
|
|
|
5749 5736
|
|
|
5750 5737 <span class="c"># Generate 322 keyset key 158 value as 1/0 indicating its presence/absence or</span>
|
|
|
5751 5738 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5752 5739 <span class="c">#</span>
|
|
|
5753 5740 <span class="c"># Key 158 description: S=F</span>
|
|
|
5754 5741 <span class="c">#</span>
|
|
|
5755 <a name="_Generate322KeySetKey158-"></a>5742 <span class="k">sub </span><span class="m">_Generate322KeySetKey158</span> <span class="s">{</span>
|
|
|
5756 5743 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5757 5744 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5758 5745
|
|
|
5759 5746 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'S'</span><span class="cm">,</span> <span class="q">'F'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5760 5747 <span class="s">}</span>
|
|
|
5761 5748
|
|
|
5762 5749 <span class="c"># Generate 322 keyset key 159 value as 1/0 indicating its presence/absence or</span>
|
|
|
5763 5750 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5764 5751 <span class="c">#</span>
|
|
|
5765 5752 <span class="c"># Key 159 description: S=Br</span>
|
|
|
5766 5753 <span class="c">#</span>
|
|
|
5767 <a name="_Generate322KeySetKey159-"></a>5754 <span class="k">sub </span><span class="m">_Generate322KeySetKey159</span> <span class="s">{</span>
|
|
|
5768 5755 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5769 5756 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5770 5757
|
|
|
5771 5758 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'S'</span><span class="cm">,</span> <span class="q">'Br'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5772 5759 <span class="s">}</span>
|
|
|
5773 5760
|
|
|
5774 5761 <span class="c"># Generate 322 keyset key 160 value as 1/0 indicating its presence/absence or</span>
|
|
|
5775 5762 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5776 5763 <span class="c">#</span>
|
|
|
5777 5764 <span class="c"># Key 160 description: S=Si</span>
|
|
|
5778 5765 <span class="c">#</span>
|
|
|
5779 <a name="_Generate322KeySetKey160-"></a>5766 <span class="k">sub </span><span class="m">_Generate322KeySetKey160</span> <span class="s">{</span>
|
|
|
5780 5767 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5781 5768 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5782 5769
|
|
|
5783 5770 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'S'</span><span class="cm">,</span> <span class="q">'Si'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5784 5771 <span class="s">}</span>
|
|
|
5785 5772
|
|
|
5786 5773 <span class="c"># Generate 322 keyset key 161 value as 1/0 indicating its presence/absence or</span>
|
|
|
5787 5774 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5788 5775 <span class="c">#</span>
|
|
|
5789 5776 <span class="c"># Key 161 description: S=I</span>
|
|
|
5790 5777 <span class="c">#</span>
|
|
|
5791 <a name="_Generate322KeySetKey161-"></a>5778 <span class="k">sub </span><span class="m">_Generate322KeySetKey161</span> <span class="s">{</span>
|
|
|
5792 5779 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5793 5780 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5794 5781
|
|
|
5795 5782 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'S'</span><span class="cm">,</span> <span class="q">'I'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5796 5783 <span class="s">}</span>
|
|
|
5797 5784
|
|
|
5798 5785 <span class="c"># Generate 322 keyset key 162 value as 1/0 indicating its presence/absence or</span>
|
|
|
5799 5786 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5800 5787 <span class="c">#</span>
|
|
|
5801 5788 <span class="c"># Key 162 description: S=X</span>
|
|
|
5802 5789 <span class="c">#</span>
|
|
|
5803 <a name="_Generate322KeySetKey162-"></a>5790 <span class="k">sub </span><span class="m">_Generate322KeySetKey162</span> <span class="s">{</span>
|
|
|
5804 5791 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5805 5792 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5806 5793
|
|
|
5807 5794 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'S'</span><span class="cm">,</span> <span class="q">'Z'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5808 5795 <span class="s">}</span>
|
|
|
5809 5796
|
|
|
5810 5797 <span class="c"># Generate 322 keyset key 163 value as 1/0 indicating its presence/absence or</span>
|
|
|
5811 5798 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5812 5799 <span class="c">#</span>
|
|
|
5813 5800 <span class="c"># Key 163 description: Cl=Cl</span>
|
|
|
5814 5801 <span class="c">#</span>
|
|
|
5815 <a name="_Generate322KeySetKey163-"></a>5802 <span class="k">sub </span><span class="m">_Generate322KeySetKey163</span> <span class="s">{</span>
|
|
|
5816 5803 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5817 5804 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5818 5805
|
|
|
5819 5806 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Cl'</span><span class="cm">,</span> <span class="q">'Cl'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5820 5807 <span class="s">}</span>
|
|
|
5821 5808
|
|
|
5822 5809 <span class="c"># Generate 322 keyset key 164 value as 1/0 indicating its presence/absence or</span>
|
|
|
5823 5810 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5824 5811 <span class="c">#</span>
|
|
|
5825 5812 <span class="c"># Key 164 description: Cl=P</span>
|
|
|
5826 5813 <span class="c">#</span>
|
|
|
5827 <a name="_Generate322KeySetKey164-"></a>5814 <span class="k">sub </span><span class="m">_Generate322KeySetKey164</span> <span class="s">{</span>
|
|
|
5828 5815 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5829 5816 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5830 5817
|
|
|
5831 5818 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Cl'</span><span class="cm">,</span> <span class="q">'P'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5832 5819 <span class="s">}</span>
|
|
|
5833 5820
|
|
|
5834 5821 <span class="c"># Generate 322 keyset key 165 value as 1/0 indicating its presence/absence or</span>
|
|
|
5835 5822 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5836 5823 <span class="c">#</span>
|
|
|
5837 5824 <span class="c"># Key 165 description: Cl=F</span>
|
|
|
5838 5825 <span class="c">#</span>
|
|
|
5839 <a name="_Generate322KeySetKey165-"></a>5826 <span class="k">sub </span><span class="m">_Generate322KeySetKey165</span> <span class="s">{</span>
|
|
|
5840 5827 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5841 5828 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5842 5829
|
|
|
5843 5830 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Cl'</span><span class="cm">,</span> <span class="q">'F'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5844 5831 <span class="s">}</span>
|
|
|
5845 5832
|
|
|
5846 5833 <span class="c"># Generate 322 keyset key 166 value as 1/0 indicating its presence/absence or</span>
|
|
|
5847 5834 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5848 5835 <span class="c">#</span>
|
|
|
5849 5836 <span class="c"># Key 166 description: Cl=Br</span>
|
|
|
5850 5837 <span class="c">#</span>
|
|
|
5851 <a name="_Generate322KeySetKey166-"></a>5838 <span class="k">sub </span><span class="m">_Generate322KeySetKey166</span> <span class="s">{</span>
|
|
|
5852 5839 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5853 5840 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5854 5841
|
|
|
5855 5842 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Cl'</span><span class="cm">,</span> <span class="q">'Br'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5856 5843 <span class="s">}</span>
|
|
|
5857 5844
|
|
|
5858 5845 <span class="c"># Generate 322 keyset key 167 value as 1/0 indicating its presence/absence or</span>
|
|
|
5859 5846 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5860 5847 <span class="c">#</span>
|
|
|
5861 5848 <span class="c"># Key 167 description: Cl=Si</span>
|
|
|
5862 5849 <span class="c">#</span>
|
|
|
5863 <a name="_Generate322KeySetKey167-"></a>5850 <span class="k">sub </span><span class="m">_Generate322KeySetKey167</span> <span class="s">{</span>
|
|
|
5864 5851 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5865 5852 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5866 5853
|
|
|
5867 5854 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Cl'</span><span class="cm">,</span> <span class="q">'Si'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5868 5855 <span class="s">}</span>
|
|
|
5869 5856
|
|
|
5870 5857 <span class="c"># Generate 322 keyset key 168 value as 1/0 indicating its presence/absence or</span>
|
|
|
5871 5858 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5872 5859 <span class="c">#</span>
|
|
|
5873 5860 <span class="c"># Key 168 description: Cl=I</span>
|
|
|
5874 5861 <span class="c">#</span>
|
|
|
5875 <a name="_Generate322KeySetKey168-"></a>5862 <span class="k">sub </span><span class="m">_Generate322KeySetKey168</span> <span class="s">{</span>
|
|
|
5876 5863 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5877 5864 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5878 5865
|
|
|
5879 5866 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Cl'</span><span class="cm">,</span> <span class="q">'I'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5880 5867 <span class="s">}</span>
|
|
|
5881 5868
|
|
|
5882 5869 <span class="c"># Generate 322 keyset key 169 value as 1/0 indicating its presence/absence or</span>
|
|
|
5883 5870 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5884 5871 <span class="c">#</span>
|
|
|
5885 5872 <span class="c"># Key 169 description: Cl=X</span>
|
|
|
5886 5873 <span class="c">#</span>
|
|
|
5887 <a name="_Generate322KeySetKey169-"></a>5874 <span class="k">sub </span><span class="m">_Generate322KeySetKey169</span> <span class="s">{</span>
|
|
|
5888 5875 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5889 5876 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5890 5877
|
|
|
5891 5878 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Cl'</span><span class="cm">,</span> <span class="q">'Z'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5892 5879 <span class="s">}</span>
|
|
|
5893 5880
|
|
|
5894 5881 <span class="c"># Generate 322 keyset key 170 value as 1/0 indicating its presence/absence or</span>
|
|
|
5895 5882 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5896 5883 <span class="c">#</span>
|
|
|
5897 5884 <span class="c"># Key 170 description: P=P</span>
|
|
|
5898 5885 <span class="c">#</span>
|
|
|
5899 <a name="_Generate322KeySetKey170-"></a>5886 <span class="k">sub </span><span class="m">_Generate322KeySetKey170</span> <span class="s">{</span>
|
|
|
5900 5887 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5901 5888 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5902 5889
|
|
|
5903 5890 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'P'</span><span class="cm">,</span> <span class="q">'P'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5904 5891 <span class="s">}</span>
|
|
|
5905 5892
|
|
|
5906 5893 <span class="c"># Generate 322 keyset key 171 value as 1/0 indicating its presence/absence or</span>
|
|
|
5907 5894 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5908 5895 <span class="c">#</span>
|
|
|
5909 5896 <span class="c"># Key 171 description: P=F</span>
|
|
|
5910 5897 <span class="c">#</span>
|
|
|
5911 <a name="_Generate322KeySetKey171-"></a>5898 <span class="k">sub </span><span class="m">_Generate322KeySetKey171</span> <span class="s">{</span>
|
|
|
5912 5899 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5913 5900 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5914 5901
|
|
|
5915 5902 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'P'</span><span class="cm">,</span> <span class="q">'F'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5916 5903 <span class="s">}</span>
|
|
|
5917 5904
|
|
|
5918 5905 <span class="c"># Generate 322 keyset key 172 value as 1/0 indicating its presence/absence or</span>
|
|
|
5919 5906 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5920 5907 <span class="c">#</span>
|
|
|
5921 5908 <span class="c"># Key 172 description: P=Br</span>
|
|
|
5922 5909 <span class="c">#</span>
|
|
|
5923 <a name="_Generate322KeySetKey172-"></a>5910 <span class="k">sub </span><span class="m">_Generate322KeySetKey172</span> <span class="s">{</span>
|
|
|
5924 5911 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5925 5912 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5926 5913
|
|
|
5927 5914 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'P'</span><span class="cm">,</span> <span class="q">'Br'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5928 5915 <span class="s">}</span>
|
|
|
5929 5916
|
|
|
5930 5917 <span class="c"># Generate 322 keyset key 173 value as 1/0 indicating its presence/absence or</span>
|
|
|
5931 5918 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5932 5919 <span class="c">#</span>
|
|
|
5933 5920 <span class="c"># Key 173 description: P=Si</span>
|
|
|
5934 5921 <span class="c">#</span>
|
|
|
5935 <a name="_Generate322KeySetKey173-"></a>5922 <span class="k">sub </span><span class="m">_Generate322KeySetKey173</span> <span class="s">{</span>
|
|
|
5936 5923 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5937 5924 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5938 5925
|
|
|
5939 5926 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'P'</span><span class="cm">,</span> <span class="q">'Si'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5940 5927 <span class="s">}</span>
|
|
|
5941 5928
|
|
|
5942 5929 <span class="c"># Generate 322 keyset key 174 value as 1/0 indicating its presence/absence or</span>
|
|
|
5943 5930 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5944 5931 <span class="c">#</span>
|
|
|
5945 5932 <span class="c"># Key 174 description: P=I</span>
|
|
|
5946 5933 <span class="c">#</span>
|
|
|
5947 <a name="_Generate322KeySetKey174-"></a>5934 <span class="k">sub </span><span class="m">_Generate322KeySetKey174</span> <span class="s">{</span>
|
|
|
5948 5935 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5949 5936 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5950 5937
|
|
|
5951 5938 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'P'</span><span class="cm">,</span> <span class="q">'I'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5952 5939 <span class="s">}</span>
|
|
|
5953 5940
|
|
|
5954 5941 <span class="c"># Generate 322 keyset key 175 value as 1/0 indicating its presence/absence or</span>
|
|
|
5955 5942 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5956 5943 <span class="c">#</span>
|
|
|
5957 5944 <span class="c"># Key 175 description: P=X</span>
|
|
|
5958 5945 <span class="c">#</span>
|
|
|
5959 <a name="_Generate322KeySetKey175-"></a>5946 <span class="k">sub </span><span class="m">_Generate322KeySetKey175</span> <span class="s">{</span>
|
|
|
5960 5947 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5961 5948 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5962 5949
|
|
|
5963 5950 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'P'</span><span class="cm">,</span> <span class="q">'Z'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5964 5951 <span class="s">}</span>
|
|
|
5965 5952
|
|
|
5966 5953 <span class="c"># Generate 322 keyset key 176 value as 1/0 indicating its presence/absence or</span>
|
|
|
5967 5954 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5968 5955 <span class="c">#</span>
|
|
|
5969 5956 <span class="c"># Key 176 description: F=F</span>
|
|
|
5970 5957 <span class="c">#</span>
|
|
|
5971 <a name="_Generate322KeySetKey176-"></a>5958 <span class="k">sub </span><span class="m">_Generate322KeySetKey176</span> <span class="s">{</span>
|
|
|
5972 5959 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5973 5960 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5974 5961
|
|
|
5975 5962 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'F'</span><span class="cm">,</span> <span class="q">'F'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5976 5963 <span class="s">}</span>
|
|
|
5977 5964
|
|
|
5978 5965 <span class="c"># Generate 322 keyset key 177 value as 1/0 indicating its presence/absence or</span>
|
|
|
5979 5966 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5980 5967 <span class="c">#</span>
|
|
|
5981 5968 <span class="c"># Key 177 description: F=Br</span>
|
|
|
5982 5969 <span class="c">#</span>
|
|
|
5983 <a name="_Generate322KeySetKey177-"></a>5970 <span class="k">sub </span><span class="m">_Generate322KeySetKey177</span> <span class="s">{</span>
|
|
|
5984 5971 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5985 5972 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5986 5973
|
|
|
5987 5974 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'F'</span><span class="cm">,</span> <span class="q">'Br'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
5988 5975 <span class="s">}</span>
|
|
|
5989 5976
|
|
|
5990 5977 <span class="c"># Generate 322 keyset key 178 value as 1/0 indicating its presence/absence or</span>
|
|
|
5991 5978 <span class="c"># count of its presence in a molecule.</span>
|
|
|
5992 5979 <span class="c">#</span>
|
|
|
5993 5980 <span class="c"># Key 178 description: F=Si</span>
|
|
|
5994 5981 <span class="c">#</span>
|
|
|
5995 <a name="_Generate322KeySetKey178-"></a>5982 <span class="k">sub </span><span class="m">_Generate322KeySetKey178</span> <span class="s">{</span>
|
|
|
5996 5983 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
5997 5984 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
5998 5985
|
|
|
5999 5986 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'F'</span><span class="cm">,</span> <span class="q">'Si'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6000 5987 <span class="s">}</span>
|
|
|
6001 5988
|
|
|
6002 5989 <span class="c"># Generate 322 keyset key 179 value as 1/0 indicating its presence/absence or</span>
|
|
|
6003 5990 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6004 5991 <span class="c">#</span>
|
|
|
6005 5992 <span class="c"># Key 179 description: F=I</span>
|
|
|
6006 5993 <span class="c">#</span>
|
|
|
6007 <a name="_Generate322KeySetKey179-"></a>5994 <span class="k">sub </span><span class="m">_Generate322KeySetKey179</span> <span class="s">{</span>
|
|
|
6008 5995 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6009 5996 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
6010 5997
|
|
|
6011 5998 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'F'</span><span class="cm">,</span> <span class="q">'I'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6012 5999 <span class="s">}</span>
|
|
|
6013 6000
|
|
|
6014 6001 <span class="c"># Generate 322 keyset key 180 value as 1/0 indicating its presence/absence or</span>
|
|
|
6015 6002 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6016 6003 <span class="c">#</span>
|
|
|
6017 6004 <span class="c"># Key 180 description: F=X</span>
|
|
|
6018 6005 <span class="c">#</span>
|
|
|
6019 <a name="_Generate322KeySetKey180-"></a>6006 <span class="k">sub </span><span class="m">_Generate322KeySetKey180</span> <span class="s">{</span>
|
|
|
6020 6007 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6021 6008 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
6022 6009
|
|
|
6023 6010 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'F'</span><span class="cm">,</span> <span class="q">'Z'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6024 6011 <span class="s">}</span>
|
|
|
6025 6012
|
|
|
6026 6013 <span class="c"># Generate 322 keyset key 181 value as 1/0 indicating its presence/absence or</span>
|
|
|
6027 6014 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6028 6015 <span class="c">#</span>
|
|
|
6029 6016 <span class="c"># Key 181 description: Br=Br</span>
|
|
|
6030 6017 <span class="c">#</span>
|
|
|
6031 <a name="_Generate322KeySetKey181-"></a>6018 <span class="k">sub </span><span class="m">_Generate322KeySetKey181</span> <span class="s">{</span>
|
|
|
6032 6019 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6033 6020 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
6034 6021
|
|
|
6035 6022 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Br'</span><span class="cm">,</span> <span class="q">'Br'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6036 6023 <span class="s">}</span>
|
|
|
6037 6024
|
|
|
6038 6025 <span class="c"># Generate 322 keyset key 182 value as 1/0 indicating its presence/absence or</span>
|
|
|
6039 6026 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6040 6027 <span class="c">#</span>
|
|
|
6041 6028 <span class="c"># Key 182 description: Br=Si</span>
|
|
|
6042 6029 <span class="c">#</span>
|
|
|
6043 <a name="_Generate322KeySetKey182-"></a>6030 <span class="k">sub </span><span class="m">_Generate322KeySetKey182</span> <span class="s">{</span>
|
|
|
6044 6031 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6045 6032 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
6046 6033
|
|
|
6047 6034 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Br'</span><span class="cm">,</span> <span class="q">'Si'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6048 6035 <span class="s">}</span>
|
|
|
6049 6036
|
|
|
6050 6037 <span class="c"># Generate 322 keyset key 183 value as 1/0 indicating its presence/absence or</span>
|
|
|
6051 6038 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6052 6039 <span class="c">#</span>
|
|
|
6053 6040 <span class="c"># Key 183 description: Br=I</span>
|
|
|
6054 6041 <span class="c">#</span>
|
|
|
6055 <a name="_Generate322KeySetKey183-"></a>6042 <span class="k">sub </span><span class="m">_Generate322KeySetKey183</span> <span class="s">{</span>
|
|
|
6056 6043 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6057 6044 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
6058 6045
|
|
|
6059 6046 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Br'</span><span class="cm">,</span> <span class="q">'I'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6060 6047 <span class="s">}</span>
|
|
|
6061 6048
|
|
|
6062 6049 <span class="c"># Generate 322 keyset key 184 value as 1/0 indicating its presence/absence or</span>
|
|
|
6063 6050 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6064 6051 <span class="c">#</span>
|
|
|
6065 6052 <span class="c"># Key 184 description: Br=X</span>
|
|
|
6066 6053 <span class="c">#</span>
|
|
|
6067 <a name="_Generate322KeySetKey184-"></a>6054 <span class="k">sub </span><span class="m">_Generate322KeySetKey184</span> <span class="s">{</span>
|
|
|
6068 6055 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6069 6056 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
6070 6057
|
|
|
6071 6058 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Br'</span><span class="cm">,</span> <span class="q">'Z'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6072 6059 <span class="s">}</span>
|
|
|
6073 6060
|
|
|
6074 6061 <span class="c"># Generate 322 keyset key 185 value as 1/0 indicating its presence/absence or</span>
|
|
|
6075 6062 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6076 6063 <span class="c">#</span>
|
|
|
6077 6064 <span class="c"># Key 185 description: Si=Si</span>
|
|
|
6078 6065 <span class="c">#</span>
|
|
|
6079 <a name="_Generate322KeySetKey185-"></a>6066 <span class="k">sub </span><span class="m">_Generate322KeySetKey185</span> <span class="s">{</span>
|
|
|
6080 6067 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6081 6068 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
6082 6069
|
|
|
6083 6070 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Si'</span><span class="cm">,</span> <span class="q">'Si'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6084 6071 <span class="s">}</span>
|
|
|
6085 6072
|
|
|
6086 6073 <span class="c"># Generate 322 keyset key 186 value as 1/0 indicating its presence/absence or</span>
|
|
|
6087 6074 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6088 6075 <span class="c">#</span>
|
|
|
6089 6076 <span class="c"># Key 186 description: Si=I</span>
|
|
|
6090 6077 <span class="c">#</span>
|
|
|
6091 <a name="_Generate322KeySetKey186-"></a>6078 <span class="k">sub </span><span class="m">_Generate322KeySetKey186</span> <span class="s">{</span>
|
|
|
6092 6079 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6093 6080 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
6094 6081
|
|
|
6095 6082 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Si'</span><span class="cm">,</span> <span class="q">'I'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6096 6083 <span class="s">}</span>
|
|
|
6097 6084
|
|
|
6098 6085 <span class="c"># Generate 322 keyset key 187 value as 1/0 indicating its presence/absence or</span>
|
|
|
6099 6086 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6100 6087 <span class="c">#</span>
|
|
|
6101 6088 <span class="c"># Key 187 description: Si=X</span>
|
|
|
6102 6089 <span class="c">#</span>
|
|
|
6103 <a name="_Generate322KeySetKey187-"></a>6090 <span class="k">sub </span><span class="m">_Generate322KeySetKey187</span> <span class="s">{</span>
|
|
|
6104 6091 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6105 6092 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
6106 6093
|
|
|
6107 6094 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Si'</span><span class="cm">,</span> <span class="q">'Z'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6108 6095 <span class="s">}</span>
|
|
|
6109 6096
|
|
|
6110 6097 <span class="c"># Generate 322 keyset key 188 value as 1/0 indicating its presence/absence or</span>
|
|
|
6111 6098 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6112 6099 <span class="c">#</span>
|
|
|
6113 6100 <span class="c"># Key 188 description: I=I</span>
|
|
|
6114 6101 <span class="c">#</span>
|
|
|
6115 <a name="_Generate322KeySetKey188-"></a>6102 <span class="k">sub </span><span class="m">_Generate322KeySetKey188</span> <span class="s">{</span>
|
|
|
6116 6103 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6117 6104 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
6118 6105
|
|
|
6119 6106 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'I'</span><span class="cm">,</span> <span class="q">'I'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6120 6107 <span class="s">}</span>
|
|
|
6121 6108
|
|
|
6122 6109 <span class="c"># Generate 322 keyset key 189 value as 1/0 indicating its presence/absence or</span>
|
|
|
6123 6110 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6124 6111 <span class="c">#</span>
|
|
|
6125 6112 <span class="c"># Key 189 description: I=X</span>
|
|
|
6126 6113 <span class="c">#</span>
|
|
|
6127 <a name="_Generate322KeySetKey189-"></a>6114 <span class="k">sub </span><span class="m">_Generate322KeySetKey189</span> <span class="s">{</span>
|
|
|
6128 6115 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6129 6116 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
6130 6117
|
|
|
6131 6118 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'I'</span><span class="cm">,</span> <span class="q">'Z'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6132 6119 <span class="s">}</span>
|
|
|
6133 6120
|
|
|
6134 6121 <span class="c"># Generate 322 keyset key 190 value as 1/0 indicating its presence/absence or</span>
|
|
|
6135 6122 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6136 6123 <span class="c">#</span>
|
|
|
6137 6124 <span class="c"># Key 190 description: X=X</span>
|
|
|
6138 6125 <span class="c">#</span>
|
|
|
6139 <a name="_Generate322KeySetKey190-"></a>6126 <span class="k">sub </span><span class="m">_Generate322KeySetKey190</span> <span class="s">{</span>
|
|
|
6140 6127 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6141 6128 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'='</span><span class="sc">;</span>
|
|
|
6142 6129
|
|
|
6143 6130 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Z'</span><span class="cm">,</span> <span class="q">'Z'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6144 6131 <span class="s">}</span>
|
|
|
6145 6132
|
|
|
6146 6133 <span class="c"># Generate 322 keyset key 191 value as 1/0 indicating its presence/absence or</span>
|
|
|
6147 6134 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6148 6135 <span class="c">#</span>
|
|
|
6149 6136 <span class="c"># Key 191 description: C#C</span>
|
|
|
6150 6137 <span class="c">#</span>
|
|
|
6151 <a name="_Generate322KeySetKey191-"></a>6138 <span class="k">sub </span><span class="m">_Generate322KeySetKey191</span> <span class="s">{</span>
|
|
|
6152 6139 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6153 6140 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6154 6141
|
|
|
6155 6142 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'C'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6156 6143 <span class="s">}</span>
|
|
|
6157 6144
|
|
|
6158 6145 <span class="c"># Generate 322 keyset key 192 value as 1/0 indicating its presence/absence or</span>
|
|
|
6159 6146 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6160 6147 <span class="c">#</span>
|
|
|
6161 6148 <span class="c"># Key 192 description: C#N</span>
|
|
|
6162 6149 <span class="c">#</span>
|
|
|
6163 <a name="_Generate322KeySetKey192-"></a>6150 <span class="k">sub </span><span class="m">_Generate322KeySetKey192</span> <span class="s">{</span>
|
|
|
6164 6151 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6165 6152 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6166 6153
|
|
|
6167 6154 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'N'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6168 6155 <span class="s">}</span>
|
|
|
6169 6156
|
|
|
6170 6157 <span class="c"># Generate 322 keyset key 193 value as 1/0 indicating its presence/absence or</span>
|
|
|
6171 6158 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6172 6159 <span class="c">#</span>
|
|
|
6173 6160 <span class="c"># Key 193 description: C#O</span>
|
|
|
6174 6161 <span class="c">#</span>
|
|
|
6175 <a name="_Generate322KeySetKey193-"></a>6162 <span class="k">sub </span><span class="m">_Generate322KeySetKey193</span> <span class="s">{</span>
|
|
|
6176 6163 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6177 6164 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6178 6165
|
|
|
6179 6166 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'O'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6180 6167 <span class="s">}</span>
|
|
|
6181 6168
|
|
|
6182 6169 <span class="c"># Generate 322 keyset key 194 value as 1/0 indicating its presence/absence or</span>
|
|
|
6183 6170 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6184 6171 <span class="c">#</span>
|
|
|
6185 6172 <span class="c"># Key 194 description: C#S</span>
|
|
|
6186 6173 <span class="c">#</span>
|
|
|
6187 <a name="_Generate322KeySetKey194-"></a>6174 <span class="k">sub </span><span class="m">_Generate322KeySetKey194</span> <span class="s">{</span>
|
|
|
6188 6175 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6189 6176 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6190 6177
|
|
|
6191 6178 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'S'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6192 6179 <span class="s">}</span>
|
|
|
6193 6180
|
|
|
6194 6181 <span class="c"># Generate 322 keyset key 195 value as 1/0 indicating its presence/absence or</span>
|
|
|
6195 6182 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6196 6183 <span class="c">#</span>
|
|
|
6197 6184 <span class="c"># Key 195 description: C#Cl</span>
|
|
|
6198 6185 <span class="c">#</span>
|
|
|
6199 <a name="_Generate322KeySetKey195-"></a>6186 <span class="k">sub </span><span class="m">_Generate322KeySetKey195</span> <span class="s">{</span>
|
|
|
6200 6187 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6201 6188 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6202 6189
|
|
|
6203 6190 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'Cl'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6204 6191 <span class="s">}</span>
|
|
|
6205 6192
|
|
|
6206 6193 <span class="c"># Generate 322 keyset key 196 value as 1/0 indicating its presence/absence or</span>
|
|
|
6207 6194 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6208 6195 <span class="c">#</span>
|
|
|
6209 6196 <span class="c"># Key 196 description: C#P</span>
|
|
|
6210 6197 <span class="c">#</span>
|
|
|
6211 <a name="_Generate322KeySetKey196-"></a>6198 <span class="k">sub </span><span class="m">_Generate322KeySetKey196</span> <span class="s">{</span>
|
|
|
6212 6199 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6213 6200 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6214 6201
|
|
|
6215 6202 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'P'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6216 6203 <span class="s">}</span>
|
|
|
6217 6204
|
|
|
6218 6205 <span class="c"># Generate 322 keyset key 197 value as 1/0 indicating its presence/absence or</span>
|
|
|
6219 6206 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6220 6207 <span class="c">#</span>
|
|
|
6221 6208 <span class="c"># Key 197 description: C#F</span>
|
|
|
6222 6209 <span class="c">#</span>
|
|
|
6223 <a name="_Generate322KeySetKey197-"></a>6210 <span class="k">sub </span><span class="m">_Generate322KeySetKey197</span> <span class="s">{</span>
|
|
|
6224 6211 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6225 6212 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6226 6213
|
|
|
6227 6214 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'F'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6228 6215 <span class="s">}</span>
|
|
|
6229 6216
|
|
|
6230 6217 <span class="c"># Generate 322 keyset key 198 value as 1/0 indicating its presence/absence or</span>
|
|
|
6231 6218 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6232 6219 <span class="c">#</span>
|
|
|
6233 6220 <span class="c"># Key 198 description: C#Br</span>
|
|
|
6234 6221 <span class="c">#</span>
|
|
|
6235 <a name="_Generate322KeySetKey198-"></a>6222 <span class="k">sub </span><span class="m">_Generate322KeySetKey198</span> <span class="s">{</span>
|
|
|
6236 6223 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6237 6224 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6238 6225
|
|
|
6239 6226 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'Br'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6240 6227 <span class="s">}</span>
|
|
|
6241 6228
|
|
|
6242 6229 <span class="c"># Generate 322 keyset key 199 value as 1/0 indicating its presence/absence or</span>
|
|
|
6243 6230 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6244 6231 <span class="c">#</span>
|
|
|
6245 6232 <span class="c"># Key 199 description: C#Si</span>
|
|
|
6246 6233 <span class="c">#</span>
|
|
|
6247 <a name="_Generate322KeySetKey199-"></a>6234 <span class="k">sub </span><span class="m">_Generate322KeySetKey199</span> <span class="s">{</span>
|
|
|
6248 6235 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6249 6236 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6250 6237
|
|
|
6251 6238 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'Si'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6252 6239 <span class="s">}</span>
|
|
|
6253 6240
|
|
|
6254 6241 <span class="c"># Generate 322 keyset key 200 value as 1/0 indicating its presence/absence or</span>
|
|
|
6255 6242 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6256 6243 <span class="c">#</span>
|
|
|
6257 6244 <span class="c"># Key 200 description: C#I</span>
|
|
|
6258 6245 <span class="c">#</span>
|
|
|
6259 <a name="_Generate322KeySetKey200-"></a>6246 <span class="k">sub </span><span class="m">_Generate322KeySetKey200</span> <span class="s">{</span>
|
|
|
6260 6247 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6261 6248 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6262 6249
|
|
|
6263 6250 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'I'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6264 6251 <span class="s">}</span>
|
|
|
6265 6252
|
|
|
6266 6253 <span class="c"># Generate 322 keyset key 201 value as 1/0 indicating its presence/absence or</span>
|
|
|
6267 6254 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6268 6255 <span class="c">#</span>
|
|
|
6269 6256 <span class="c"># Key 201 description: C#X</span>
|
|
|
6270 6257 <span class="c">#</span>
|
|
|
6271 <a name="_Generate322KeySetKey201-"></a>6258 <span class="k">sub </span><span class="m">_Generate322KeySetKey201</span> <span class="s">{</span>
|
|
|
6272 6259 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6273 6260 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6274 6261
|
|
|
6275 6262 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'Z'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6276 6263 <span class="s">}</span>
|
|
|
6277 6264
|
|
|
6278 6265 <span class="c"># Generate 322 keyset key 202 value as 1/0 indicating its presence/absence or</span>
|
|
|
6279 6266 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6280 6267 <span class="c">#</span>
|
|
|
6281 6268 <span class="c"># Key 202 description: N#N</span>
|
|
|
6282 6269 <span class="c">#</span>
|
|
|
6283 <a name="_Generate322KeySetKey202-"></a>6270 <span class="k">sub </span><span class="m">_Generate322KeySetKey202</span> <span class="s">{</span>
|
|
|
6284 6271 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6285 6272 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6286 6273
|
|
|
6287 6274 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'N'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6288 6275 <span class="s">}</span>
|
|
|
6289 6276
|
|
|
6290 6277 <span class="c"># Generate 322 keyset key 203 value as 1/0 indicating its presence/absence or</span>
|
|
|
6291 6278 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6292 6279 <span class="c">#</span>
|
|
|
6293 6280 <span class="c"># Key 203 description: N#O</span>
|
|
|
6294 6281 <span class="c">#</span>
|
|
|
6295 <a name="_Generate322KeySetKey203-"></a>6282 <span class="k">sub </span><span class="m">_Generate322KeySetKey203</span> <span class="s">{</span>
|
|
|
6296 6283 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6297 6284 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6298 6285
|
|
|
6299 6286 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'O'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6300 6287 <span class="s">}</span>
|
|
|
6301 6288
|
|
|
6302 6289 <span class="c"># Generate 322 keyset key 204 value as 1/0 indicating its presence/absence or</span>
|
|
|
6303 6290 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6304 6291 <span class="c">#</span>
|
|
|
6305 6292 <span class="c"># Key 204 description: N#S</span>
|
|
|
6306 6293 <span class="c">#</span>
|
|
|
6307 <a name="_Generate322KeySetKey204-"></a>6294 <span class="k">sub </span><span class="m">_Generate322KeySetKey204</span> <span class="s">{</span>
|
|
|
6308 6295 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6309 6296 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6310 6297
|
|
|
6311 6298 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'S'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6312 6299 <span class="s">}</span>
|
|
|
6313 6300
|
|
|
6314 6301 <span class="c"># Generate 322 keyset key 205 value as 1/0 indicating its presence/absence or</span>
|
|
|
6315 6302 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6316 6303 <span class="c">#</span>
|
|
|
6317 6304 <span class="c"># Key 205 description: N#Cl</span>
|
|
|
6318 6305 <span class="c">#</span>
|
|
|
6319 <a name="_Generate322KeySetKey205-"></a>6306 <span class="k">sub </span><span class="m">_Generate322KeySetKey205</span> <span class="s">{</span>
|
|
|
6320 6307 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6321 6308 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6322 6309
|
|
|
6323 6310 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'Cl'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6324 6311 <span class="s">}</span>
|
|
|
6325 6312
|
|
|
6326 6313 <span class="c"># Generate 322 keyset key 206 value as 1/0 indicating its presence/absence or</span>
|
|
|
6327 6314 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6328 6315 <span class="c">#</span>
|
|
|
6329 6316 <span class="c"># Key 206 description: N#P</span>
|
|
|
6330 6317 <span class="c">#</span>
|
|
|
6331 <a name="_Generate322KeySetKey206-"></a>6318 <span class="k">sub </span><span class="m">_Generate322KeySetKey206</span> <span class="s">{</span>
|
|
|
6332 6319 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6333 6320 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6334 6321
|
|
|
6335 6322 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'P'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6336 6323 <span class="s">}</span>
|
|
|
6337 6324
|
|
|
6338 6325 <span class="c"># Generate 322 keyset key 207 value as 1/0 indicating its presence/absence or</span>
|
|
|
6339 6326 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6340 6327 <span class="c">#</span>
|
|
|
6341 6328 <span class="c"># Key 207 description: N#F</span>
|
|
|
6342 6329 <span class="c">#</span>
|
|
|
6343 <a name="_Generate322KeySetKey207-"></a>6330 <span class="k">sub </span><span class="m">_Generate322KeySetKey207</span> <span class="s">{</span>
|
|
|
6344 6331 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6345 6332 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6346 6333
|
|
|
6347 6334 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'F'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6348 6335 <span class="s">}</span>
|
|
|
6349 6336
|
|
|
6350 6337 <span class="c"># Generate 322 keyset key 208 value as 1/0 indicating its presence/absence or</span>
|
|
|
6351 6338 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6352 6339 <span class="c">#</span>
|
|
|
6353 6340 <span class="c"># Key 208 description: N#Br</span>
|
|
|
6354 6341 <span class="c">#</span>
|
|
|
6355 <a name="_Generate322KeySetKey208-"></a>6342 <span class="k">sub </span><span class="m">_Generate322KeySetKey208</span> <span class="s">{</span>
|
|
|
6356 6343 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6357 6344 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6358 6345
|
|
|
6359 6346 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'Br'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6360 6347 <span class="s">}</span>
|
|
|
6361 6348
|
|
|
6362 6349 <span class="c"># Generate 322 keyset key 209 value as 1/0 indicating its presence/absence or</span>
|
|
|
6363 6350 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6364 6351 <span class="c">#</span>
|
|
|
6365 6352 <span class="c"># Key 209 description: N#Si</span>
|
|
|
6366 6353 <span class="c">#</span>
|
|
|
6367 <a name="_Generate322KeySetKey209-"></a>6354 <span class="k">sub </span><span class="m">_Generate322KeySetKey209</span> <span class="s">{</span>
|
|
|
6368 6355 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6369 6356 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6370 6357
|
|
|
6371 6358 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'Si'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6372 6359 <span class="s">}</span>
|
|
|
6373 6360
|
|
|
6374 6361 <span class="c"># Generate 322 keyset key 210 value as 1/0 indicating its presence/absence or</span>
|
|
|
6375 6362 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6376 6363 <span class="c">#</span>
|
|
|
6377 6364 <span class="c"># Key 210 description: N#I</span>
|
|
|
6378 6365 <span class="c">#</span>
|
|
|
6379 <a name="_Generate322KeySetKey210-"></a>6366 <span class="k">sub </span><span class="m">_Generate322KeySetKey210</span> <span class="s">{</span>
|
|
|
6380 6367 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6381 6368 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6382 6369
|
|
|
6383 6370 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'I'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6384 6371 <span class="s">}</span>
|
|
|
6385 6372
|
|
|
6386 6373 <span class="c"># Generate 322 keyset key 211 value as 1/0 indicating its presence/absence or</span>
|
|
|
6387 6374 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6388 6375 <span class="c">#</span>
|
|
|
6389 6376 <span class="c"># Key 211 description: N#X</span>
|
|
|
6390 6377 <span class="c">#</span>
|
|
|
6391 <a name="_Generate322KeySetKey211-"></a>6378 <span class="k">sub </span><span class="m">_Generate322KeySetKey211</span> <span class="s">{</span>
|
|
|
6392 6379 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6393 6380 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6394 6381
|
|
|
6395 6382 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'Z'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6396 6383 <span class="s">}</span>
|
|
|
6397 6384
|
|
|
6398 6385 <span class="c"># Generate 322 keyset key 212 value as 1/0 indicating its presence/absence or</span>
|
|
|
6399 6386 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6400 6387 <span class="c">#</span>
|
|
|
6401 6388 <span class="c"># Key 212 description: O#O</span>
|
|
|
6402 6389 <span class="c">#</span>
|
|
|
6403 <a name="_Generate322KeySetKey212-"></a>6390 <span class="k">sub </span><span class="m">_Generate322KeySetKey212</span> <span class="s">{</span>
|
|
|
6404 6391 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6405 6392 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6406 6393
|
|
|
6407 6394 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'O'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6408 6395 <span class="s">}</span>
|
|
|
6409 6396
|
|
|
6410 6397 <span class="c"># Generate 322 keyset key 213 value as 1/0 indicating its presence/absence or</span>
|
|
|
6411 6398 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6412 6399 <span class="c">#</span>
|
|
|
6413 6400 <span class="c"># Key 213 description: O#S</span>
|
|
|
6414 6401 <span class="c">#</span>
|
|
|
6415 <a name="_Generate322KeySetKey213-"></a>6402 <span class="k">sub </span><span class="m">_Generate322KeySetKey213</span> <span class="s">{</span>
|
|
|
6416 6403 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6417 6404 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6418 6405
|
|
|
6419 6406 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'S'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6420 6407 <span class="s">}</span>
|
|
|
6421 6408
|
|
|
6422 6409 <span class="c"># Generate 322 keyset key 214 value as 1/0 indicating its presence/absence or</span>
|
|
|
6423 6410 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6424 6411 <span class="c">#</span>
|
|
|
6425 6412 <span class="c"># Key 214 description: O#Cl</span>
|
|
|
6426 6413 <span class="c">#</span>
|
|
|
6427 <a name="_Generate322KeySetKey214-"></a>6414 <span class="k">sub </span><span class="m">_Generate322KeySetKey214</span> <span class="s">{</span>
|
|
|
6428 6415 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6429 6416 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6430 6417
|
|
|
6431 6418 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'Cl'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6432 6419 <span class="s">}</span>
|
|
|
6433 6420
|
|
|
6434 6421 <span class="c"># Generate 322 keyset key 215 value as 1/0 indicating its presence/absence or</span>
|
|
|
6435 6422 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6436 6423 <span class="c">#</span>
|
|
|
6437 6424 <span class="c"># Key 215 description: O#P</span>
|
|
|
6438 6425 <span class="c">#</span>
|
|
|
6439 <a name="_Generate322KeySetKey215-"></a>6426 <span class="k">sub </span><span class="m">_Generate322KeySetKey215</span> <span class="s">{</span>
|
|
|
6440 6427 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6441 6428 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6442 6429
|
|
|
6443 6430 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'P'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6444 6431 <span class="s">}</span>
|
|
|
6445 6432
|
|
|
6446 6433 <span class="c"># Generate 322 keyset key 216 value as 1/0 indicating its presence/absence or</span>
|
|
|
6447 6434 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6448 6435 <span class="c">#</span>
|
|
|
6449 6436 <span class="c"># Key 216 description: O#F</span>
|
|
|
6450 6437 <span class="c">#</span>
|
|
|
6451 <a name="_Generate322KeySetKey216-"></a>6438 <span class="k">sub </span><span class="m">_Generate322KeySetKey216</span> <span class="s">{</span>
|
|
|
6452 6439 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6453 6440 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6454 6441
|
|
|
6455 6442 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'F'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6456 6443 <span class="s">}</span>
|
|
|
6457 6444
|
|
|
6458 6445 <span class="c"># Generate 322 keyset key 217 value as 1/0 indicating its presence/absence or</span>
|
|
|
6459 6446 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6460 6447 <span class="c">#</span>
|
|
|
6461 6448 <span class="c"># Key 217 description: O#Br</span>
|
|
|
6462 6449 <span class="c">#</span>
|
|
|
6463 <a name="_Generate322KeySetKey217-"></a>6450 <span class="k">sub </span><span class="m">_Generate322KeySetKey217</span> <span class="s">{</span>
|
|
|
6464 6451 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6465 6452 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6466 6453
|
|
|
6467 6454 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'Br'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6468 6455 <span class="s">}</span>
|
|
|
6469 6456
|
|
|
6470 6457 <span class="c"># Generate 322 keyset key 218 value as 1/0 indicating its presence/absence or</span>
|
|
|
6471 6458 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6472 6459 <span class="c">#</span>
|
|
|
6473 6460 <span class="c"># Key 218 description: O#Si</span>
|
|
|
6474 6461 <span class="c">#</span>
|
|
|
6475 <a name="_Generate322KeySetKey218-"></a>6462 <span class="k">sub </span><span class="m">_Generate322KeySetKey218</span> <span class="s">{</span>
|
|
|
6476 6463 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6477 6464 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6478 6465
|
|
|
6479 6466 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'Si'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6480 6467 <span class="s">}</span>
|
|
|
6481 6468
|
|
|
6482 6469 <span class="c"># Generate 322 keyset key 219 value as 1/0 indicating its presence/absence or</span>
|
|
|
6483 6470 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6484 6471 <span class="c">#</span>
|
|
|
6485 6472 <span class="c"># Key 219 description: O#I</span>
|
|
|
6486 6473 <span class="c">#</span>
|
|
|
6487 <a name="_Generate322KeySetKey219-"></a>6474 <span class="k">sub </span><span class="m">_Generate322KeySetKey219</span> <span class="s">{</span>
|
|
|
6488 6475 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6489 6476 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6490 6477
|
|
|
6491 6478 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'I'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6492 6479 <span class="s">}</span>
|
|
|
6493 6480
|
|
|
6494 6481 <span class="c"># Generate 322 keyset key 220 value as 1/0 indicating its presence/absence or</span>
|
|
|
6495 6482 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6496 6483 <span class="c">#</span>
|
|
|
6497 6484 <span class="c"># Key 220 description: O#X</span>
|
|
|
6498 6485 <span class="c">#</span>
|
|
|
6499 <a name="_Generate322KeySetKey220-"></a>6486 <span class="k">sub </span><span class="m">_Generate322KeySetKey220</span> <span class="s">{</span>
|
|
|
6500 6487 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6501 6488 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6502 6489
|
|
|
6503 6490 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'Z'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6504 6491 <span class="s">}</span>
|
|
|
6505 6492
|
|
|
6506 6493 <span class="c"># Generate 322 keyset key 221 value as 1/0 indicating its presence/absence or</span>
|
|
|
6507 6494 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6508 6495 <span class="c">#</span>
|
|
|
6509 6496 <span class="c"># Key 221 description: S#S</span>
|
|
|
6510 6497 <span class="c">#</span>
|
|
|
6511 <a name="_Generate322KeySetKey221-"></a>6498 <span class="k">sub </span><span class="m">_Generate322KeySetKey221</span> <span class="s">{</span>
|
|
|
6512 6499 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6513 6500 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6514 6501
|
|
|
6515 6502 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'S'</span><span class="cm">,</span> <span class="q">'S'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6516 6503 <span class="s">}</span>
|
|
|
6517 6504
|
|
|
6518 6505 <span class="c"># Generate 322 keyset key 222 value as 1/0 indicating its presence/absence or</span>
|
|
|
6519 6506 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6520 6507 <span class="c">#</span>
|
|
|
6521 6508 <span class="c"># Key 222 description: S#Cl</span>
|
|
|
6522 6509 <span class="c">#</span>
|
|
|
6523 <a name="_Generate322KeySetKey222-"></a>6510 <span class="k">sub </span><span class="m">_Generate322KeySetKey222</span> <span class="s">{</span>
|
|
|
6524 6511 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6525 6512 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6526 6513
|
|
|
6527 6514 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'S'</span><span class="cm">,</span> <span class="q">'Cl'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6528 6515 <span class="s">}</span>
|
|
|
6529 6516
|
|
|
6530 6517 <span class="c"># Generate 322 keyset key 223 value as 1/0 indicating its presence/absence or</span>
|
|
|
6531 6518 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6532 6519 <span class="c">#</span>
|
|
|
6533 6520 <span class="c"># Key 223 description: S#P</span>
|
|
|
6534 6521 <span class="c">#</span>
|
|
|
6535 <a name="_Generate322KeySetKey223-"></a>6522 <span class="k">sub </span><span class="m">_Generate322KeySetKey223</span> <span class="s">{</span>
|
|
|
6536 6523 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6537 6524 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6538 6525
|
|
|
6539 6526 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'S'</span><span class="cm">,</span> <span class="q">'P'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6540 6527 <span class="s">}</span>
|
|
|
6541 6528
|
|
|
6542 6529 <span class="c"># Generate 322 keyset key 224 value as 1/0 indicating its presence/absence or</span>
|
|
|
6543 6530 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6544 6531 <span class="c">#</span>
|
|
|
6545 6532 <span class="c"># Key 224 description: S#F</span>
|
|
|
6546 6533 <span class="c">#</span>
|
|
|
6547 <a name="_Generate322KeySetKey224-"></a>6534 <span class="k">sub </span><span class="m">_Generate322KeySetKey224</span> <span class="s">{</span>
|
|
|
6548 6535 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6549 6536 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6550 6537
|
|
|
6551 6538 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'S'</span><span class="cm">,</span> <span class="q">'F'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6552 6539 <span class="s">}</span>
|
|
|
6553 6540
|
|
|
6554 6541 <span class="c"># Generate 322 keyset key 225 value as 1/0 indicating its presence/absence or</span>
|
|
|
6555 6542 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6556 6543 <span class="c">#</span>
|
|
|
6557 6544 <span class="c"># Key 225 description: S#Br</span>
|
|
|
6558 6545 <span class="c">#</span>
|
|
|
6559 <a name="_Generate322KeySetKey225-"></a>6546 <span class="k">sub </span><span class="m">_Generate322KeySetKey225</span> <span class="s">{</span>
|
|
|
6560 6547 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6561 6548 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6562 6549
|
|
|
6563 6550 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'S'</span><span class="cm">,</span> <span class="q">'Br'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6564 6551 <span class="s">}</span>
|
|
|
6565 6552
|
|
|
6566 6553 <span class="c"># Generate 322 keyset key 226 value as 1/0 indicating its presence/absence or</span>
|
|
|
6567 6554 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6568 6555 <span class="c">#</span>
|
|
|
6569 6556 <span class="c"># Key 226 description: S#Si</span>
|
|
|
6570 6557 <span class="c">#</span>
|
|
|
6571 <a name="_Generate322KeySetKey226-"></a>6558 <span class="k">sub </span><span class="m">_Generate322KeySetKey226</span> <span class="s">{</span>
|
|
|
6572 6559 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6573 6560 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6574 6561
|
|
|
6575 6562 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'S'</span><span class="cm">,</span> <span class="q">'Si'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6576 6563 <span class="s">}</span>
|
|
|
6577 6564
|
|
|
6578 6565 <span class="c"># Generate 322 keyset key 227 value as 1/0 indicating its presence/absence or</span>
|
|
|
6579 6566 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6580 6567 <span class="c">#</span>
|
|
|
6581 6568 <span class="c"># Key 227 description: S#I</span>
|
|
|
6582 6569 <span class="c">#</span>
|
|
|
6583 <a name="_Generate322KeySetKey227-"></a>6570 <span class="k">sub </span><span class="m">_Generate322KeySetKey227</span> <span class="s">{</span>
|
|
|
6584 6571 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6585 6572 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6586 6573
|
|
|
6587 6574 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'S'</span><span class="cm">,</span> <span class="q">'I'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6588 6575 <span class="s">}</span>
|
|
|
6589 6576
|
|
|
6590 6577 <span class="c"># Generate 322 keyset key 228 value as 1/0 indicating its presence/absence or</span>
|
|
|
6591 6578 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6592 6579 <span class="c">#</span>
|
|
|
6593 6580 <span class="c"># Key 228 description: S#X</span>
|
|
|
6594 6581 <span class="c">#</span>
|
|
|
6595 <a name="_Generate322KeySetKey228-"></a>6582 <span class="k">sub </span><span class="m">_Generate322KeySetKey228</span> <span class="s">{</span>
|
|
|
6596 6583 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6597 6584 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6598 6585
|
|
|
6599 6586 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'S'</span><span class="cm">,</span> <span class="q">'Z'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6600 6587 <span class="s">}</span>
|
|
|
6601 6588
|
|
|
6602 6589 <span class="c"># Generate 322 keyset key 229 value as 1/0 indicating its presence/absence or</span>
|
|
|
6603 6590 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6604 6591 <span class="c">#</span>
|
|
|
6605 6592 <span class="c"># Key 229 description: Cl#Cl</span>
|
|
|
6606 6593 <span class="c">#</span>
|
|
|
6607 <a name="_Generate322KeySetKey229-"></a>6594 <span class="k">sub </span><span class="m">_Generate322KeySetKey229</span> <span class="s">{</span>
|
|
|
6608 6595 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6609 6596 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6610 6597
|
|
|
6611 6598 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Cl'</span><span class="cm">,</span> <span class="q">'Cl'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6612 6599 <span class="s">}</span>
|
|
|
6613 6600
|
|
|
6614 6601 <span class="c"># Generate 322 keyset key 230 value as 1/0 indicating its presence/absence or</span>
|
|
|
6615 6602 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6616 6603 <span class="c">#</span>
|
|
|
6617 6604 <span class="c"># Key 230 description: Cl#P</span>
|
|
|
6618 6605 <span class="c">#</span>
|
|
|
6619 <a name="_Generate322KeySetKey230-"></a>6606 <span class="k">sub </span><span class="m">_Generate322KeySetKey230</span> <span class="s">{</span>
|
|
|
6620 6607 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6621 6608 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6622 6609
|
|
|
6623 6610 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Cl'</span><span class="cm">,</span> <span class="q">'P'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6624 6611 <span class="s">}</span>
|
|
|
6625 6612
|
|
|
6626 6613 <span class="c"># Generate 322 keyset key 231 value as 1/0 indicating its presence/absence or</span>
|
|
|
6627 6614 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6628 6615 <span class="c">#</span>
|
|
|
6629 6616 <span class="c"># Key 231 description: Cl#F</span>
|
|
|
6630 6617 <span class="c">#</span>
|
|
|
6631 <a name="_Generate322KeySetKey231-"></a>6618 <span class="k">sub </span><span class="m">_Generate322KeySetKey231</span> <span class="s">{</span>
|
|
|
6632 6619 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6633 6620 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6634 6621
|
|
|
6635 6622 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Cl'</span><span class="cm">,</span> <span class="q">'F'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6636 6623 <span class="s">}</span>
|
|
|
6637 6624
|
|
|
6638 6625 <span class="c"># Generate 322 keyset key 232 value as 1/0 indicating its presence/absence or</span>
|
|
|
6639 6626 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6640 6627 <span class="c">#</span>
|
|
|
6641 6628 <span class="c"># Key 232 description: Cl#Br</span>
|
|
|
6642 6629 <span class="c">#</span>
|
|
|
6643 <a name="_Generate322KeySetKey232-"></a>6630 <span class="k">sub </span><span class="m">_Generate322KeySetKey232</span> <span class="s">{</span>
|
|
|
6644 6631 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6645 6632 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6646 6633
|
|
|
6647 6634 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Cl'</span><span class="cm">,</span> <span class="q">'Br'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6648 6635 <span class="s">}</span>
|
|
|
6649 6636
|
|
|
6650 6637 <span class="c"># Generate 322 keyset key 233 value as 1/0 indicating its presence/absence or</span>
|
|
|
6651 6638 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6652 6639 <span class="c">#</span>
|
|
|
6653 6640 <span class="c"># Key 233 description: Cl#Si</span>
|
|
|
6654 6641 <span class="c">#</span>
|
|
|
6655 <a name="_Generate322KeySetKey233-"></a>6642 <span class="k">sub </span><span class="m">_Generate322KeySetKey233</span> <span class="s">{</span>
|
|
|
6656 6643 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6657 6644 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6658 6645
|
|
|
6659 6646 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Cl'</span><span class="cm">,</span> <span class="q">'Si'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6660 6647 <span class="s">}</span>
|
|
|
6661 6648
|
|
|
6662 6649 <span class="c"># Generate 322 keyset key 234 value as 1/0 indicating its presence/absence or</span>
|
|
|
6663 6650 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6664 6651 <span class="c">#</span>
|
|
|
6665 6652 <span class="c"># Key 234 description: Cl#I</span>
|
|
|
6666 6653 <span class="c">#</span>
|
|
|
6667 <a name="_Generate322KeySetKey234-"></a>6654 <span class="k">sub </span><span class="m">_Generate322KeySetKey234</span> <span class="s">{</span>
|
|
|
6668 6655 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6669 6656 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6670 6657
|
|
|
6671 6658 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Cl'</span><span class="cm">,</span> <span class="q">'I'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6672 6659 <span class="s">}</span>
|
|
|
6673 6660
|
|
|
6674 6661 <span class="c"># Generate 322 keyset key 235 value as 1/0 indicating its presence/absence or</span>
|
|
|
6675 6662 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6676 6663 <span class="c">#</span>
|
|
|
6677 6664 <span class="c"># Key 235 description: Cl#X</span>
|
|
|
6678 6665 <span class="c">#</span>
|
|
|
6679 <a name="_Generate322KeySetKey235-"></a>6666 <span class="k">sub </span><span class="m">_Generate322KeySetKey235</span> <span class="s">{</span>
|
|
|
6680 6667 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6681 6668 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6682 6669
|
|
|
6683 6670 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Cl'</span><span class="cm">,</span> <span class="q">'Z'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6684 6671 <span class="s">}</span>
|
|
|
6685 6672
|
|
|
6686 6673 <span class="c"># Generate 322 keyset key 236 value as 1/0 indicating its presence/absence or</span>
|
|
|
6687 6674 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6688 6675 <span class="c">#</span>
|
|
|
6689 6676 <span class="c"># Key 236 description: P#P</span>
|
|
|
6690 6677 <span class="c">#</span>
|
|
|
6691 <a name="_Generate322KeySetKey236-"></a>6678 <span class="k">sub </span><span class="m">_Generate322KeySetKey236</span> <span class="s">{</span>
|
|
|
6692 6679 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6693 6680 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6694 6681
|
|
|
6695 6682 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'P'</span><span class="cm">,</span> <span class="q">'P'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6696 6683 <span class="s">}</span>
|
|
|
6697 6684
|
|
|
6698 6685 <span class="c"># Generate 322 keyset key 237 value as 1/0 indicating its presence/absence or</span>
|
|
|
6699 6686 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6700 6687 <span class="c">#</span>
|
|
|
6701 6688 <span class="c"># Key 237 description: P#F</span>
|
|
|
6702 6689 <span class="c">#</span>
|
|
|
6703 <a name="_Generate322KeySetKey237-"></a>6690 <span class="k">sub </span><span class="m">_Generate322KeySetKey237</span> <span class="s">{</span>
|
|
|
6704 6691 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6705 6692 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6706 6693
|
|
|
6707 6694 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'P'</span><span class="cm">,</span> <span class="q">'F'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6708 6695 <span class="s">}</span>
|
|
|
6709 6696
|
|
|
6710 6697 <span class="c"># Generate 322 keyset key 238 value as 1/0 indicating its presence/absence or</span>
|
|
|
6711 6698 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6712 6699 <span class="c">#</span>
|
|
|
6713 6700 <span class="c"># Key 238 description: P#Br</span>
|
|
|
6714 6701 <span class="c">#</span>
|
|
|
6715 <a name="_Generate322KeySetKey238-"></a>6702 <span class="k">sub </span><span class="m">_Generate322KeySetKey238</span> <span class="s">{</span>
|
|
|
6716 6703 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6717 6704 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6718 6705
|
|
|
6719 6706 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'P'</span><span class="cm">,</span> <span class="q">'Br'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6720 6707 <span class="s">}</span>
|
|
|
6721 6708
|
|
|
6722 6709 <span class="c"># Generate 322 keyset key 239 value as 1/0 indicating its presence/absence or</span>
|
|
|
6723 6710 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6724 6711 <span class="c">#</span>
|
|
|
6725 6712 <span class="c"># Key 239 description: P#Si</span>
|
|
|
6726 6713 <span class="c">#</span>
|
|
|
6727 <a name="_Generate322KeySetKey239-"></a>6714 <span class="k">sub </span><span class="m">_Generate322KeySetKey239</span> <span class="s">{</span>
|
|
|
6728 6715 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6729 6716 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6730 6717
|
|
|
6731 6718 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'P'</span><span class="cm">,</span> <span class="q">'Si'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6732 6719 <span class="s">}</span>
|
|
|
6733 6720
|
|
|
6734 6721 <span class="c"># Generate 322 keyset key 240 value as 1/0 indicating its presence/absence or</span>
|
|
|
6735 6722 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6736 6723 <span class="c">#</span>
|
|
|
6737 6724 <span class="c"># Key 240 description: P#I</span>
|
|
|
6738 6725 <span class="c">#</span>
|
|
|
6739 <a name="_Generate322KeySetKey240-"></a>6726 <span class="k">sub </span><span class="m">_Generate322KeySetKey240</span> <span class="s">{</span>
|
|
|
6740 6727 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6741 6728 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6742 6729
|
|
|
6743 6730 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'P'</span><span class="cm">,</span> <span class="q">'I'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6744 6731 <span class="s">}</span>
|
|
|
6745 6732
|
|
|
6746 6733 <span class="c"># Generate 322 keyset key 241 value as 1/0 indicating its presence/absence or</span>
|
|
|
6747 6734 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6748 6735 <span class="c">#</span>
|
|
|
6749 6736 <span class="c"># Key 241 description: P#X</span>
|
|
|
6750 6737 <span class="c">#</span>
|
|
|
6751 <a name="_Generate322KeySetKey241-"></a>6738 <span class="k">sub </span><span class="m">_Generate322KeySetKey241</span> <span class="s">{</span>
|
|
|
6752 6739 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6753 6740 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6754 6741
|
|
|
6755 6742 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'P'</span><span class="cm">,</span> <span class="q">'Z'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6756 6743 <span class="s">}</span>
|
|
|
6757 6744
|
|
|
6758 6745 <span class="c"># Generate 322 keyset key 242 value as 1/0 indicating its presence/absence or</span>
|
|
|
6759 6746 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6760 6747 <span class="c">#</span>
|
|
|
6761 6748 <span class="c"># Key 242 description: F#F</span>
|
|
|
6762 6749 <span class="c">#</span>
|
|
|
6763 <a name="_Generate322KeySetKey242-"></a>6750 <span class="k">sub </span><span class="m">_Generate322KeySetKey242</span> <span class="s">{</span>
|
|
|
6764 6751 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6765 6752 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6766 6753
|
|
|
6767 6754 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'F'</span><span class="cm">,</span> <span class="q">'F'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6768 6755 <span class="s">}</span>
|
|
|
6769 6756
|
|
|
6770 6757 <span class="c"># Generate 322 keyset key 243 value as 1/0 indicating its presence/absence or</span>
|
|
|
6771 6758 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6772 6759 <span class="c">#</span>
|
|
|
6773 6760 <span class="c"># Key 243 description: F#Br</span>
|
|
|
6774 6761 <span class="c">#</span>
|
|
|
6775 <a name="_Generate322KeySetKey243-"></a>6762 <span class="k">sub </span><span class="m">_Generate322KeySetKey243</span> <span class="s">{</span>
|
|
|
6776 6763 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6777 6764 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6778 6765
|
|
|
6779 6766 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'F'</span><span class="cm">,</span> <span class="q">'Br'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6780 6767 <span class="s">}</span>
|
|
|
6781 6768
|
|
|
6782 6769 <span class="c"># Generate 322 keyset key 244 value as 1/0 indicating its presence/absence or</span>
|
|
|
6783 6770 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6784 6771 <span class="c">#</span>
|
|
|
6785 6772 <span class="c"># Key 244 description: F#Si</span>
|
|
|
6786 6773 <span class="c">#</span>
|
|
|
6787 <a name="_Generate322KeySetKey244-"></a>6774 <span class="k">sub </span><span class="m">_Generate322KeySetKey244</span> <span class="s">{</span>
|
|
|
6788 6775 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6789 6776 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6790 6777
|
|
|
6791 6778 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'F'</span><span class="cm">,</span> <span class="q">'Si'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6792 6779 <span class="s">}</span>
|
|
|
6793 6780
|
|
|
6794 6781 <span class="c"># Generate 322 keyset key 245 value as 1/0 indicating its presence/absence or</span>
|
|
|
6795 6782 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6796 6783 <span class="c">#</span>
|
|
|
6797 6784 <span class="c"># Key 245 description: F#I</span>
|
|
|
6798 6785 <span class="c">#</span>
|
|
|
6799 <a name="_Generate322KeySetKey245-"></a>6786 <span class="k">sub </span><span class="m">_Generate322KeySetKey245</span> <span class="s">{</span>
|
|
|
6800 6787 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6801 6788 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6802 6789
|
|
|
6803 6790 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'F'</span><span class="cm">,</span> <span class="q">'I'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6804 6791 <span class="s">}</span>
|
|
|
6805 6792
|
|
|
6806 6793 <span class="c"># Generate 322 keyset key 246 value as 1/0 indicating its presence/absence or</span>
|
|
|
6807 6794 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6808 6795 <span class="c">#</span>
|
|
|
6809 6796 <span class="c"># Key 246 description: F#X</span>
|
|
|
6810 6797 <span class="c">#</span>
|
|
|
6811 <a name="_Generate322KeySetKey246-"></a>6798 <span class="k">sub </span><span class="m">_Generate322KeySetKey246</span> <span class="s">{</span>
|
|
|
6812 6799 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6813 6800 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6814 6801
|
|
|
6815 6802 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'F'</span><span class="cm">,</span> <span class="q">'Z'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6816 6803 <span class="s">}</span>
|
|
|
6817 6804
|
|
|
6818 6805 <span class="c"># Generate 322 keyset key 247 value as 1/0 indicating its presence/absence or</span>
|
|
|
6819 6806 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6820 6807 <span class="c">#</span>
|
|
|
6821 6808 <span class="c"># Key 247 description: Br#Br</span>
|
|
|
6822 6809 <span class="c">#</span>
|
|
|
6823 <a name="_Generate322KeySetKey247-"></a>6810 <span class="k">sub </span><span class="m">_Generate322KeySetKey247</span> <span class="s">{</span>
|
|
|
6824 6811 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6825 6812 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6826 6813
|
|
|
6827 6814 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Br'</span><span class="cm">,</span> <span class="q">'Br'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6828 6815 <span class="s">}</span>
|
|
|
6829 6816
|
|
|
6830 6817 <span class="c"># Generate 322 keyset key 248 value as 1/0 indicating its presence/absence or</span>
|
|
|
6831 6818 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6832 6819 <span class="c">#</span>
|
|
|
6833 6820 <span class="c"># Key 248 description: Br#Si</span>
|
|
|
6834 6821 <span class="c">#</span>
|
|
|
6835 <a name="_Generate322KeySetKey248-"></a>6822 <span class="k">sub </span><span class="m">_Generate322KeySetKey248</span> <span class="s">{</span>
|
|
|
6836 6823 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6837 6824 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6838 6825
|
|
|
6839 6826 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Br'</span><span class="cm">,</span> <span class="q">'Si'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6840 6827 <span class="s">}</span>
|
|
|
6841 6828
|
|
|
6842 6829 <span class="c"># Generate 322 keyset key 249 value as 1/0 indicating its presence/absence or</span>
|
|
|
6843 6830 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6844 6831 <span class="c">#</span>
|
|
|
6845 6832 <span class="c"># Key 249 description: Br#I</span>
|
|
|
6846 6833 <span class="c">#</span>
|
|
|
6847 <a name="_Generate322KeySetKey249-"></a>6834 <span class="k">sub </span><span class="m">_Generate322KeySetKey249</span> <span class="s">{</span>
|
|
|
6848 6835 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6849 6836 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6850 6837
|
|
|
6851 6838 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Br'</span><span class="cm">,</span> <span class="q">'I'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6852 6839 <span class="s">}</span>
|
|
|
6853 6840
|
|
|
6854 6841 <span class="c"># Generate 322 keyset key 250 value as 1/0 indicating its presence/absence or</span>
|
|
|
6855 6842 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6856 6843 <span class="c">#</span>
|
|
|
6857 6844 <span class="c"># Key 250 description: Br#X</span>
|
|
|
6858 6845 <span class="c">#</span>
|
|
|
6859 <a name="_Generate322KeySetKey250-"></a>6846 <span class="k">sub </span><span class="m">_Generate322KeySetKey250</span> <span class="s">{</span>
|
|
|
6860 6847 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6861 6848 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6862 6849
|
|
|
6863 6850 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Br'</span><span class="cm">,</span> <span class="q">'Z'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6864 6851 <span class="s">}</span>
|
|
|
6865 6852
|
|
|
6866 6853 <span class="c"># Generate 322 keyset key 251 value as 1/0 indicating its presence/absence or</span>
|
|
|
6867 6854 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6868 6855 <span class="c">#</span>
|
|
|
6869 6856 <span class="c"># Key 251 description: Si#Si</span>
|
|
|
6870 6857 <span class="c">#</span>
|
|
|
6871 <a name="_Generate322KeySetKey251-"></a>6858 <span class="k">sub </span><span class="m">_Generate322KeySetKey251</span> <span class="s">{</span>
|
|
|
6872 6859 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6873 6860 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6874 6861
|
|
|
6875 6862 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Si'</span><span class="cm">,</span> <span class="q">'Si'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6876 6863 <span class="s">}</span>
|
|
|
6877 6864
|
|
|
6878 6865 <span class="c"># Generate 322 keyset key 252 value as 1/0 indicating its presence/absence or</span>
|
|
|
6879 6866 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6880 6867 <span class="c">#</span>
|
|
|
6881 6868 <span class="c"># Key 252 description: Si#I</span>
|
|
|
6882 6869 <span class="c">#</span>
|
|
|
6883 <a name="_Generate322KeySetKey252-"></a>6870 <span class="k">sub </span><span class="m">_Generate322KeySetKey252</span> <span class="s">{</span>
|
|
|
6884 6871 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6885 6872 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6886 6873
|
|
|
6887 6874 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Si'</span><span class="cm">,</span> <span class="q">'I'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6888 6875 <span class="s">}</span>
|
|
|
6889 6876
|
|
|
6890 6877 <span class="c"># Generate 322 keyset key 253 value as 1/0 indicating its presence/absence or</span>
|
|
|
6891 6878 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6892 6879 <span class="c">#</span>
|
|
|
6893 6880 <span class="c"># Key 253 description: Si#X</span>
|
|
|
6894 6881 <span class="c">#</span>
|
|
|
6895 <a name="_Generate322KeySetKey253-"></a>6882 <span class="k">sub </span><span class="m">_Generate322KeySetKey253</span> <span class="s">{</span>
|
|
|
6896 6883 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6897 6884 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6898 6885
|
|
|
6899 6886 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Si'</span><span class="cm">,</span> <span class="q">'Z'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6900 6887 <span class="s">}</span>
|
|
|
6901 6888
|
|
|
6902 6889 <span class="c"># Generate 322 keyset key 254 value as 1/0 indicating its presence/absence or</span>
|
|
|
6903 6890 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6904 6891 <span class="c">#</span>
|
|
|
6905 6892 <span class="c"># Key 254 description: I#I</span>
|
|
|
6906 6893 <span class="c">#</span>
|
|
|
6907 <a name="_Generate322KeySetKey254-"></a>6894 <span class="k">sub </span><span class="m">_Generate322KeySetKey254</span> <span class="s">{</span>
|
|
|
6908 6895 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6909 6896 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6910 6897
|
|
|
6911 6898 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'I'</span><span class="cm">,</span> <span class="q">'I'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6912 6899 <span class="s">}</span>
|
|
|
6913 6900
|
|
|
6914 6901 <span class="c"># Generate 322 keyset key 255 value as 1/0 indicating its presence/absence or</span>
|
|
|
6915 6902 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6916 6903 <span class="c">#</span>
|
|
|
6917 6904 <span class="c"># Key 255 description: I#X</span>
|
|
|
6918 6905 <span class="c">#</span>
|
|
|
6919 <a name="_Generate322KeySetKey255-"></a>6906 <span class="k">sub </span><span class="m">_Generate322KeySetKey255</span> <span class="s">{</span>
|
|
|
6920 6907 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6921 6908 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6922 6909
|
|
|
6923 6910 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'I'</span><span class="cm">,</span> <span class="q">'Z'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6924 6911 <span class="s">}</span>
|
|
|
6925 6912
|
|
|
6926 6913 <span class="c"># Generate 322 keyset key 256 value as 1/0 indicating its presence/absence or</span>
|
|
|
6927 6914 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6928 6915 <span class="c">#</span>
|
|
|
6929 6916 <span class="c"># Key 256 description: X#X</span>
|
|
|
6930 6917 <span class="c">#</span>
|
|
|
6931 <a name="_Generate322KeySetKey256-"></a>6918 <span class="k">sub </span><span class="m">_Generate322KeySetKey256</span> <span class="s">{</span>
|
|
|
6932 6919 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6933 6920 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'#'</span><span class="sc">;</span>
|
|
|
6934 6921
|
|
|
6935 6922 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Z'</span><span class="cm">,</span> <span class="q">'Z'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6936 6923 <span class="s">}</span>
|
|
|
6937 6924
|
|
|
6938 6925 <span class="c"># Generate 322 keyset key 257 value as 1/0 indicating its presence/absence or</span>
|
|
|
6939 6926 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6940 6927 <span class="c">#</span>
|
|
|
6941 6928 <span class="c"># Key 257 description: C$C</span>
|
|
|
6942 6929 <span class="c">#</span>
|
|
|
6943 <a name="_Generate322KeySetKey257-"></a>6930 <span class="k">sub </span><span class="m">_Generate322KeySetKey257</span> <span class="s">{</span>
|
|
|
6944 6931 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6945 6932 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
6946 6933
|
|
|
6947 6934 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'C'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6948 6935 <span class="s">}</span>
|
|
|
6949 6936
|
|
|
6950 6937 <span class="c"># Generate 322 keyset key 258 value as 1/0 indicating its presence/absence or</span>
|
|
|
6951 6938 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6952 6939 <span class="c">#</span>
|
|
|
6953 6940 <span class="c"># Key 258 description: C$N</span>
|
|
|
6954 6941 <span class="c">#</span>
|
|
|
6955 <a name="_Generate322KeySetKey258-"></a>6942 <span class="k">sub </span><span class="m">_Generate322KeySetKey258</span> <span class="s">{</span>
|
|
|
6956 6943 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6957 6944 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
6958 6945
|
|
|
6959 6946 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'N'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6960 6947 <span class="s">}</span>
|
|
|
6961 6948
|
|
|
6962 6949 <span class="c"># Generate 322 keyset key 259 value as 1/0 indicating its presence/absence or</span>
|
|
|
6963 6950 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6964 6951 <span class="c">#</span>
|
|
|
6965 6952 <span class="c"># Key 259 description: C$O</span>
|
|
|
6966 6953 <span class="c">#</span>
|
|
|
6967 <a name="_Generate322KeySetKey259-"></a>6954 <span class="k">sub </span><span class="m">_Generate322KeySetKey259</span> <span class="s">{</span>
|
|
|
6968 6955 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6969 6956 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
6970 6957
|
|
|
6971 6958 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'O'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6972 6959 <span class="s">}</span>
|
|
|
6973 6960
|
|
|
6974 6961 <span class="c"># Generate 322 keyset key 260 value as 1/0 indicating its presence/absence or</span>
|
|
|
6975 6962 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6976 6963 <span class="c">#</span>
|
|
|
6977 6964 <span class="c"># Key 260 description: C$S</span>
|
|
|
6978 6965 <span class="c">#</span>
|
|
|
6979 <a name="_Generate322KeySetKey260-"></a>6966 <span class="k">sub </span><span class="m">_Generate322KeySetKey260</span> <span class="s">{</span>
|
|
|
6980 6967 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6981 6968 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
6982 6969
|
|
|
6983 6970 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'S'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6984 6971 <span class="s">}</span>
|
|
|
6985 6972
|
|
|
6986 6973 <span class="c"># Generate 322 keyset key 261 value as 1/0 indicating its presence/absence or</span>
|
|
|
6987 6974 <span class="c"># count of its presence in a molecule.</span>
|
|
|
6988 6975 <span class="c">#</span>
|
|
|
6989 6976 <span class="c"># Key 261 description: C$Cl</span>
|
|
|
6990 6977 <span class="c">#</span>
|
|
|
6991 <a name="_Generate322KeySetKey261-"></a>6978 <span class="k">sub </span><span class="m">_Generate322KeySetKey261</span> <span class="s">{</span>
|
|
|
6992 6979 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
6993 6980 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
6994 6981
|
|
|
6995 6982 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'Cl'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
6996 6983 <span class="s">}</span>
|
|
|
6997 6984
|
|
|
6998 6985 <span class="c"># Generate 322 keyset key 262 value as 1/0 indicating its presence/absence or</span>
|
|
|
6999 6986 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7000 6987 <span class="c">#</span>
|
|
|
7001 6988 <span class="c"># Key 262 description: C$P</span>
|
|
|
7002 6989 <span class="c">#</span>
|
|
|
7003 <a name="_Generate322KeySetKey262-"></a>6990 <span class="k">sub </span><span class="m">_Generate322KeySetKey262</span> <span class="s">{</span>
|
|
|
7004 6991 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7005 6992 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7006 6993
|
|
|
7007 6994 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'P'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7008 6995 <span class="s">}</span>
|
|
|
7009 6996
|
|
|
7010 6997 <span class="c"># Generate 322 keyset key 263 value as 1/0 indicating its presence/absence or</span>
|
|
|
7011 6998 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7012 6999 <span class="c">#</span>
|
|
|
7013 7000 <span class="c"># Key 263 description: C$F</span>
|
|
|
7014 7001 <span class="c">#</span>
|
|
|
7015 <a name="_Generate322KeySetKey263-"></a>7002 <span class="k">sub </span><span class="m">_Generate322KeySetKey263</span> <span class="s">{</span>
|
|
|
7016 7003 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7017 7004 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7018 7005
|
|
|
7019 7006 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'F'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7020 7007 <span class="s">}</span>
|
|
|
7021 7008
|
|
|
7022 7009 <span class="c"># Generate 322 keyset key 264 value as 1/0 indicating its presence/absence or</span>
|
|
|
7023 7010 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7024 7011 <span class="c">#</span>
|
|
|
7025 7012 <span class="c"># Key 264 description: C$Br</span>
|
|
|
7026 7013 <span class="c">#</span>
|
|
|
7027 <a name="_Generate322KeySetKey264-"></a>7014 <span class="k">sub </span><span class="m">_Generate322KeySetKey264</span> <span class="s">{</span>
|
|
|
7028 7015 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7029 7016 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7030 7017
|
|
|
7031 7018 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'Br'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7032 7019 <span class="s">}</span>
|
|
|
7033 7020
|
|
|
7034 7021 <span class="c"># Generate 322 keyset key 265 value as 1/0 indicating its presence/absence or</span>
|
|
|
7035 7022 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7036 7023 <span class="c">#</span>
|
|
|
7037 7024 <span class="c"># Key 265 description: C$Si</span>
|
|
|
7038 7025 <span class="c">#</span>
|
|
|
7039 <a name="_Generate322KeySetKey265-"></a>7026 <span class="k">sub </span><span class="m">_Generate322KeySetKey265</span> <span class="s">{</span>
|
|
|
7040 7027 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7041 7028 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7042 7029
|
|
|
7043 7030 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'Si'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7044 7031 <span class="s">}</span>
|
|
|
7045 7032
|
|
|
7046 7033 <span class="c"># Generate 322 keyset key 266 value as 1/0 indicating its presence/absence or</span>
|
|
|
7047 7034 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7048 7035 <span class="c">#</span>
|
|
|
7049 7036 <span class="c"># Key 266 description: C$I</span>
|
|
|
7050 7037 <span class="c">#</span>
|
|
|
7051 <a name="_Generate322KeySetKey266-"></a>7038 <span class="k">sub </span><span class="m">_Generate322KeySetKey266</span> <span class="s">{</span>
|
|
|
7052 7039 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7053 7040 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7054 7041
|
|
|
7055 7042 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'I'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7056 7043 <span class="s">}</span>
|
|
|
7057 7044
|
|
|
7058 7045 <span class="c"># Generate 322 keyset key 267 value as 1/0 indicating its presence/absence or</span>
|
|
|
7059 7046 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7060 7047 <span class="c">#</span>
|
|
|
7061 7048 <span class="c"># Key 267 description: C$X</span>
|
|
|
7062 7049 <span class="c">#</span>
|
|
|
7063 <a name="_Generate322KeySetKey267-"></a>7050 <span class="k">sub </span><span class="m">_Generate322KeySetKey267</span> <span class="s">{</span>
|
|
|
7064 7051 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7065 7052 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7066 7053
|
|
|
7067 7054 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'C'</span><span class="cm">,</span> <span class="q">'Z'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7068 7055 <span class="s">}</span>
|
|
|
7069 7056
|
|
|
7070 7057 <span class="c"># Generate 322 keyset key 268 value as 1/0 indicating its presence/absence or</span>
|
|
|
7071 7058 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7072 7059 <span class="c">#</span>
|
|
|
7073 7060 <span class="c"># Key 268 description: N$N</span>
|
|
|
7074 7061 <span class="c">#</span>
|
|
|
7075 <a name="_Generate322KeySetKey268-"></a>7062 <span class="k">sub </span><span class="m">_Generate322KeySetKey268</span> <span class="s">{</span>
|
|
|
7076 7063 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7077 7064 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7078 7065
|
|
|
7079 7066 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'N'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7080 7067 <span class="s">}</span>
|
|
|
7081 7068
|
|
|
7082 7069 <span class="c"># Generate 322 keyset key 269 value as 1/0 indicating its presence/absence or</span>
|
|
|
7083 7070 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7084 7071 <span class="c">#</span>
|
|
|
7085 7072 <span class="c"># Key 269 description: N$O</span>
|
|
|
7086 7073 <span class="c">#</span>
|
|
|
7087 <a name="_Generate322KeySetKey269-"></a>7074 <span class="k">sub </span><span class="m">_Generate322KeySetKey269</span> <span class="s">{</span>
|
|
|
7088 7075 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7089 7076 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7090 7077
|
|
|
7091 7078 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'O'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7092 7079 <span class="s">}</span>
|
|
|
7093 7080
|
|
|
7094 7081 <span class="c"># Generate 322 keyset key 270 value as 1/0 indicating its presence/absence or</span>
|
|
|
7095 7082 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7096 7083 <span class="c">#</span>
|
|
|
7097 7084 <span class="c"># Key 270 description: N$S</span>
|
|
|
7098 7085 <span class="c">#</span>
|
|
|
7099 <a name="_Generate322KeySetKey270-"></a>7086 <span class="k">sub </span><span class="m">_Generate322KeySetKey270</span> <span class="s">{</span>
|
|
|
7100 7087 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7101 7088 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7102 7089
|
|
|
7103 7090 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'S'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7104 7091 <span class="s">}</span>
|
|
|
7105 7092
|
|
|
7106 7093 <span class="c"># Generate 322 keyset key 271 value as 1/0 indicating its presence/absence or</span>
|
|
|
7107 7094 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7108 7095 <span class="c">#</span>
|
|
|
7109 7096 <span class="c"># Key 271 description: N$Cl</span>
|
|
|
7110 7097 <span class="c">#</span>
|
|
|
7111 <a name="_Generate322KeySetKey271-"></a>7098 <span class="k">sub </span><span class="m">_Generate322KeySetKey271</span> <span class="s">{</span>
|
|
|
7112 7099 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7113 7100 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7114 7101
|
|
|
7115 7102 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'Cl'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7116 7103 <span class="s">}</span>
|
|
|
7117 7104
|
|
|
7118 7105 <span class="c"># Generate 322 keyset key 272 value as 1/0 indicating its presence/absence or</span>
|
|
|
7119 7106 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7120 7107 <span class="c">#</span>
|
|
|
7121 7108 <span class="c"># Key 272 description: N$P</span>
|
|
|
7122 7109 <span class="c">#</span>
|
|
|
7123 <a name="_Generate322KeySetKey272-"></a>7110 <span class="k">sub </span><span class="m">_Generate322KeySetKey272</span> <span class="s">{</span>
|
|
|
7124 7111 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7125 7112 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7126 7113
|
|
|
7127 7114 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'P'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7128 7115 <span class="s">}</span>
|
|
|
7129 7116
|
|
|
7130 7117 <span class="c"># Generate 322 keyset key 273 value as 1/0 indicating its presence/absence or</span>
|
|
|
7131 7118 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7132 7119 <span class="c">#</span>
|
|
|
7133 7120 <span class="c"># Key 273 description: N$F</span>
|
|
|
7134 7121 <span class="c">#</span>
|
|
|
7135 <a name="_Generate322KeySetKey273-"></a>7122 <span class="k">sub </span><span class="m">_Generate322KeySetKey273</span> <span class="s">{</span>
|
|
|
7136 7123 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7137 7124 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7138 7125
|
|
|
7139 7126 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'F'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7140 7127 <span class="s">}</span>
|
|
|
7141 7128
|
|
|
7142 7129 <span class="c"># Generate 322 keyset key 274 value as 1/0 indicating its presence/absence or</span>
|
|
|
7143 7130 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7144 7131 <span class="c">#</span>
|
|
|
7145 7132 <span class="c"># Key 274 description: N$Br</span>
|
|
|
7146 7133 <span class="c">#</span>
|
|
|
7147 <a name="_Generate322KeySetKey274-"></a>7134 <span class="k">sub </span><span class="m">_Generate322KeySetKey274</span> <span class="s">{</span>
|
|
|
7148 7135 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7149 7136 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7150 7137
|
|
|
7151 7138 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'Br'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7152 7139 <span class="s">}</span>
|
|
|
7153 7140
|
|
|
7154 7141 <span class="c"># Generate 322 keyset key 275 value as 1/0 indicating its presence/absence or</span>
|
|
|
7155 7142 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7156 7143 <span class="c">#</span>
|
|
|
7157 7144 <span class="c"># Key 275 description: N$Si</span>
|
|
|
7158 7145 <span class="c">#</span>
|
|
|
7159 <a name="_Generate322KeySetKey275-"></a>7146 <span class="k">sub </span><span class="m">_Generate322KeySetKey275</span> <span class="s">{</span>
|
|
|
7160 7147 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7161 7148 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7162 7149
|
|
|
7163 7150 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'Si'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7164 7151 <span class="s">}</span>
|
|
|
7165 7152
|
|
|
7166 7153 <span class="c"># Generate 322 keyset key 276 value as 1/0 indicating its presence/absence or</span>
|
|
|
7167 7154 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7168 7155 <span class="c">#</span>
|
|
|
7169 7156 <span class="c"># Key 276 description: N$I</span>
|
|
|
7170 7157 <span class="c">#</span>
|
|
|
7171 <a name="_Generate322KeySetKey276-"></a>7158 <span class="k">sub </span><span class="m">_Generate322KeySetKey276</span> <span class="s">{</span>
|
|
|
7172 7159 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7173 7160 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7174 7161
|
|
|
7175 7162 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'I'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7176 7163 <span class="s">}</span>
|
|
|
7177 7164
|
|
|
7178 7165 <span class="c"># Generate 322 keyset key 277 value as 1/0 indicating its presence/absence or</span>
|
|
|
7179 7166 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7180 7167 <span class="c">#</span>
|
|
|
7181 7168 <span class="c"># Key 277 description: N$X</span>
|
|
|
7182 7169 <span class="c">#</span>
|
|
|
7183 <a name="_Generate322KeySetKey277-"></a>7170 <span class="k">sub </span><span class="m">_Generate322KeySetKey277</span> <span class="s">{</span>
|
|
|
7184 7171 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7185 7172 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7186 7173
|
|
|
7187 7174 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'N'</span><span class="cm">,</span> <span class="q">'Z'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7188 7175 <span class="s">}</span>
|
|
|
7189 7176
|
|
|
7190 7177 <span class="c"># Generate 322 keyset key 278 value as 1/0 indicating its presence/absence or</span>
|
|
|
7191 7178 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7192 7179 <span class="c">#</span>
|
|
|
7193 7180 <span class="c"># Key 278 description: O$O</span>
|
|
|
7194 7181 <span class="c">#</span>
|
|
|
7195 <a name="_Generate322KeySetKey278-"></a>7182 <span class="k">sub </span><span class="m">_Generate322KeySetKey278</span> <span class="s">{</span>
|
|
|
7196 7183 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7197 7184 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7198 7185
|
|
|
7199 7186 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'O'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7200 7187 <span class="s">}</span>
|
|
|
7201 7188
|
|
|
7202 7189 <span class="c"># Generate 322 keyset key 279 value as 1/0 indicating its presence/absence or</span>
|
|
|
7203 7190 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7204 7191 <span class="c">#</span>
|
|
|
7205 7192 <span class="c"># Key 279 description: O$S</span>
|
|
|
7206 7193 <span class="c">#</span>
|
|
|
7207 <a name="_Generate322KeySetKey279-"></a>7194 <span class="k">sub </span><span class="m">_Generate322KeySetKey279</span> <span class="s">{</span>
|
|
|
7208 7195 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7209 7196 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7210 7197
|
|
|
7211 7198 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'S'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7212 7199 <span class="s">}</span>
|
|
|
7213 7200
|
|
|
7214 7201 <span class="c"># Generate 322 keyset key 280 value as 1/0 indicating its presence/absence or</span>
|
|
|
7215 7202 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7216 7203 <span class="c">#</span>
|
|
|
7217 7204 <span class="c"># Key 280 description: O$Cl</span>
|
|
|
7218 7205 <span class="c">#</span>
|
|
|
7219 <a name="_Generate322KeySetKey280-"></a>7206 <span class="k">sub </span><span class="m">_Generate322KeySetKey280</span> <span class="s">{</span>
|
|
|
7220 7207 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7221 7208 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7222 7209
|
|
|
7223 7210 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'Cl'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7224 7211 <span class="s">}</span>
|
|
|
7225 7212
|
|
|
7226 7213 <span class="c"># Generate 322 keyset key 281 value as 1/0 indicating its presence/absence or</span>
|
|
|
7227 7214 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7228 7215 <span class="c">#</span>
|
|
|
7229 7216 <span class="c"># Key 281 description: O$P</span>
|
|
|
7230 7217 <span class="c">#</span>
|
|
|
7231 <a name="_Generate322KeySetKey281-"></a>7218 <span class="k">sub </span><span class="m">_Generate322KeySetKey281</span> <span class="s">{</span>
|
|
|
7232 7219 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7233 7220 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7234 7221
|
|
|
7235 7222 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'P'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7236 7223 <span class="s">}</span>
|
|
|
7237 7224
|
|
|
7238 7225 <span class="c"># Generate 322 keyset key 282 value as 1/0 indicating its presence/absence or</span>
|
|
|
7239 7226 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7240 7227 <span class="c">#</span>
|
|
|
7241 7228 <span class="c"># Key 282 description: O$F</span>
|
|
|
7242 7229 <span class="c">#</span>
|
|
|
7243 <a name="_Generate322KeySetKey282-"></a>7230 <span class="k">sub </span><span class="m">_Generate322KeySetKey282</span> <span class="s">{</span>
|
|
|
7244 7231 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7245 7232 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7246 7233
|
|
|
7247 7234 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'F'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7248 7235 <span class="s">}</span>
|
|
|
7249 7236
|
|
|
7250 7237 <span class="c"># Generate 322 keyset key 283 value as 1/0 indicating its presence/absence or</span>
|
|
|
7251 7238 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7252 7239 <span class="c">#</span>
|
|
|
7253 7240 <span class="c"># Key 283 description: O$Br</span>
|
|
|
7254 7241 <span class="c">#</span>
|
|
|
7255 <a name="_Generate322KeySetKey283-"></a>7242 <span class="k">sub </span><span class="m">_Generate322KeySetKey283</span> <span class="s">{</span>
|
|
|
7256 7243 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7257 7244 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7258 7245
|
|
|
7259 7246 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'Br'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7260 7247 <span class="s">}</span>
|
|
|
7261 7248
|
|
|
7262 7249 <span class="c"># Generate 322 keyset key 284 value as 1/0 indicating its presence/absence or</span>
|
|
|
7263 7250 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7264 7251 <span class="c">#</span>
|
|
|
7265 7252 <span class="c"># Key 284 description: O$Si</span>
|
|
|
7266 7253 <span class="c">#</span>
|
|
|
7267 <a name="_Generate322KeySetKey284-"></a>7254 <span class="k">sub </span><span class="m">_Generate322KeySetKey284</span> <span class="s">{</span>
|
|
|
7268 7255 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7269 7256 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7270 7257
|
|
|
7271 7258 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'Si'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7272 7259 <span class="s">}</span>
|
|
|
7273 7260
|
|
|
7274 7261 <span class="c"># Generate 322 keyset key 285 value as 1/0 indicating its presence/absence or</span>
|
|
|
7275 7262 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7276 7263 <span class="c">#</span>
|
|
|
7277 7264 <span class="c"># Key 285 description: O$I</span>
|
|
|
7278 7265 <span class="c">#</span>
|
|
|
7279 <a name="_Generate322KeySetKey285-"></a>7266 <span class="k">sub </span><span class="m">_Generate322KeySetKey285</span> <span class="s">{</span>
|
|
|
7280 7267 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7281 7268 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7282 7269
|
|
|
7283 7270 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'I'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7284 7271 <span class="s">}</span>
|
|
|
7285 7272
|
|
|
7286 7273 <span class="c"># Generate 322 keyset key 286 value as 1/0 indicating its presence/absence or</span>
|
|
|
7287 7274 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7288 7275 <span class="c">#</span>
|
|
|
7289 7276 <span class="c"># Key 286 description: O$X</span>
|
|
|
7290 7277 <span class="c">#</span>
|
|
|
7291 <a name="_Generate322KeySetKey286-"></a>7278 <span class="k">sub </span><span class="m">_Generate322KeySetKey286</span> <span class="s">{</span>
|
|
|
7292 7279 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7293 7280 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7294 7281
|
|
|
7295 7282 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'O'</span><span class="cm">,</span> <span class="q">'Z'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7296 7283 <span class="s">}</span>
|
|
|
7297 7284
|
|
|
7298 7285 <span class="c"># Generate 322 keyset key 287 value as 1/0 indicating its presence/absence or</span>
|
|
|
7299 7286 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7300 7287 <span class="c">#</span>
|
|
|
7301 7288 <span class="c"># Key 287 description: S$S</span>
|
|
|
7302 7289 <span class="c">#</span>
|
|
|
7303 <a name="_Generate322KeySetKey287-"></a>7290 <span class="k">sub </span><span class="m">_Generate322KeySetKey287</span> <span class="s">{</span>
|
|
|
7304 7291 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7305 7292 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7306 7293
|
|
|
7307 7294 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'S'</span><span class="cm">,</span> <span class="q">'S'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7308 7295 <span class="s">}</span>
|
|
|
7309 7296
|
|
|
7310 7297 <span class="c"># Generate 322 keyset key 288 value as 1/0 indicating its presence/absence or</span>
|
|
|
7311 7298 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7312 7299 <span class="c">#</span>
|
|
|
7313 7300 <span class="c"># Key 288 description: S$Cl</span>
|
|
|
7314 7301 <span class="c">#</span>
|
|
|
7315 <a name="_Generate322KeySetKey288-"></a>7302 <span class="k">sub </span><span class="m">_Generate322KeySetKey288</span> <span class="s">{</span>
|
|
|
7316 7303 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7317 7304 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7318 7305
|
|
|
7319 7306 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'S'</span><span class="cm">,</span> <span class="q">'Cl'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7320 7307 <span class="s">}</span>
|
|
|
7321 7308
|
|
|
7322 7309 <span class="c"># Generate 322 keyset key 289 value as 1/0 indicating its presence/absence or</span>
|
|
|
7323 7310 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7324 7311 <span class="c">#</span>
|
|
|
7325 7312 <span class="c"># Key 289 description: S$P</span>
|
|
|
7326 7313 <span class="c">#</span>
|
|
|
7327 <a name="_Generate322KeySetKey289-"></a>7314 <span class="k">sub </span><span class="m">_Generate322KeySetKey289</span> <span class="s">{</span>
|
|
|
7328 7315 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7329 7316 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7330 7317
|
|
|
7331 7318 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'S'</span><span class="cm">,</span> <span class="q">'P'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7332 7319 <span class="s">}</span>
|
|
|
7333 7320
|
|
|
7334 7321 <span class="c"># Generate 322 keyset key 290 value as 1/0 indicating its presence/absence or</span>
|
|
|
7335 7322 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7336 7323 <span class="c">#</span>
|
|
|
7337 7324 <span class="c"># Key 290 description: S$F</span>
|
|
|
7338 7325 <span class="c">#</span>
|
|
|
7339 <a name="_Generate322KeySetKey290-"></a>7326 <span class="k">sub </span><span class="m">_Generate322KeySetKey290</span> <span class="s">{</span>
|
|
|
7340 7327 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7341 7328 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7342 7329
|
|
|
7343 7330 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'S'</span><span class="cm">,</span> <span class="q">'F'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7344 7331 <span class="s">}</span>
|
|
|
7345 7332
|
|
|
7346 7333 <span class="c"># Generate 322 keyset key 291 value as 1/0 indicating its presence/absence or</span>
|
|
|
7347 7334 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7348 7335 <span class="c">#</span>
|
|
|
7349 7336 <span class="c"># Key 291 description: S$Br</span>
|
|
|
7350 7337 <span class="c">#</span>
|
|
|
7351 <a name="_Generate322KeySetKey291-"></a>7338 <span class="k">sub </span><span class="m">_Generate322KeySetKey291</span> <span class="s">{</span>
|
|
|
7352 7339 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7353 7340 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7354 7341
|
|
|
7355 7342 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'S'</span><span class="cm">,</span> <span class="q">'Br'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7356 7343 <span class="s">}</span>
|
|
|
7357 7344
|
|
|
7358 7345 <span class="c"># Generate 322 keyset key 292 value as 1/0 indicating its presence/absence or</span>
|
|
|
7359 7346 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7360 7347 <span class="c">#</span>
|
|
|
7361 7348 <span class="c"># Key 292 description: S$Si</span>
|
|
|
7362 7349 <span class="c">#</span>
|
|
|
7363 <a name="_Generate322KeySetKey292-"></a>7350 <span class="k">sub </span><span class="m">_Generate322KeySetKey292</span> <span class="s">{</span>
|
|
|
7364 7351 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7365 7352 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7366 7353
|
|
|
7367 7354 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'S'</span><span class="cm">,</span> <span class="q">'Si'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7368 7355 <span class="s">}</span>
|
|
|
7369 7356
|
|
|
7370 7357 <span class="c"># Generate 322 keyset key 293 value as 1/0 indicating its presence/absence or</span>
|
|
|
7371 7358 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7372 7359 <span class="c">#</span>
|
|
|
7373 7360 <span class="c"># Key 293 description: S$I</span>
|
|
|
7374 7361 <span class="c">#</span>
|
|
|
7375 <a name="_Generate322KeySetKey293-"></a>7362 <span class="k">sub </span><span class="m">_Generate322KeySetKey293</span> <span class="s">{</span>
|
|
|
7376 7363 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7377 7364 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7378 7365
|
|
|
7379 7366 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'S'</span><span class="cm">,</span> <span class="q">'I'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7380 7367 <span class="s">}</span>
|
|
|
7381 7368
|
|
|
7382 7369 <span class="c"># Generate 322 keyset key 294 value as 1/0 indicating its presence/absence or</span>
|
|
|
7383 7370 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7384 7371 <span class="c">#</span>
|
|
|
7385 7372 <span class="c"># Key 294 description: S$X</span>
|
|
|
7386 7373 <span class="c">#</span>
|
|
|
7387 <a name="_Generate322KeySetKey294-"></a>7374 <span class="k">sub </span><span class="m">_Generate322KeySetKey294</span> <span class="s">{</span>
|
|
|
7388 7375 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7389 7376 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7390 7377
|
|
|
7391 7378 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'S'</span><span class="cm">,</span> <span class="q">'Z'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7392 7379 <span class="s">}</span>
|
|
|
7393 7380
|
|
|
7394 7381 <span class="c"># Generate 322 keyset key 295 value as 1/0 indicating its presence/absence or</span>
|
|
|
7395 7382 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7396 7383 <span class="c">#</span>
|
|
|
7397 7384 <span class="c"># Key 295 description: Cl$Cl</span>
|
|
|
7398 7385 <span class="c">#</span>
|
|
|
7399 <a name="_Generate322KeySetKey295-"></a>7386 <span class="k">sub </span><span class="m">_Generate322KeySetKey295</span> <span class="s">{</span>
|
|
|
7400 7387 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7401 7388 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7402 7389
|
|
|
7403 7390 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Cl'</span><span class="cm">,</span> <span class="q">'Cl'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7404 7391 <span class="s">}</span>
|
|
|
7405 7392
|
|
|
7406 7393 <span class="c"># Generate 322 keyset key 296 value as 1/0 indicating its presence/absence or</span>
|
|
|
7407 7394 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7408 7395 <span class="c">#</span>
|
|
|
7409 7396 <span class="c"># Key 296 description: Cl$P</span>
|
|
|
7410 7397 <span class="c">#</span>
|
|
|
7411 <a name="_Generate322KeySetKey296-"></a>7398 <span class="k">sub </span><span class="m">_Generate322KeySetKey296</span> <span class="s">{</span>
|
|
|
7412 7399 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7413 7400 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7414 7401
|
|
|
7415 7402 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Cl'</span><span class="cm">,</span> <span class="q">'P'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7416 7403 <span class="s">}</span>
|
|
|
7417 7404
|
|
|
7418 7405 <span class="c"># Generate 322 keyset key 297 value as 1/0 indicating its presence/absence or</span>
|
|
|
7419 7406 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7420 7407 <span class="c">#</span>
|
|
|
7421 7408 <span class="c"># Key 297 description: Cl$F</span>
|
|
|
7422 7409 <span class="c">#</span>
|
|
|
7423 <a name="_Generate322KeySetKey297-"></a>7410 <span class="k">sub </span><span class="m">_Generate322KeySetKey297</span> <span class="s">{</span>
|
|
|
7424 7411 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7425 7412 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7426 7413
|
|
|
7427 7414 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Cl'</span><span class="cm">,</span> <span class="q">'F'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7428 7415 <span class="s">}</span>
|
|
|
7429 7416
|
|
|
7430 7417 <span class="c"># Generate 322 keyset key 298 value as 1/0 indicating its presence/absence or</span>
|
|
|
7431 7418 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7432 7419 <span class="c">#</span>
|
|
|
7433 7420 <span class="c"># Key 298 description: Cl$Br</span>
|
|
|
7434 7421 <span class="c">#</span>
|
|
|
7435 <a name="_Generate322KeySetKey298-"></a>7422 <span class="k">sub </span><span class="m">_Generate322KeySetKey298</span> <span class="s">{</span>
|
|
|
7436 7423 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7437 7424 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7438 7425
|
|
|
7439 7426 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Cl'</span><span class="cm">,</span> <span class="q">'Br'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7440 7427 <span class="s">}</span>
|
|
|
7441 7428
|
|
|
7442 7429 <span class="c"># Generate 322 keyset key 299 value as 1/0 indicating its presence/absence or</span>
|
|
|
7443 7430 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7444 7431 <span class="c">#</span>
|
|
|
7445 7432 <span class="c"># Key 299 description: Cl$Si</span>
|
|
|
7446 7433 <span class="c">#</span>
|
|
|
7447 <a name="_Generate322KeySetKey299-"></a>7434 <span class="k">sub </span><span class="m">_Generate322KeySetKey299</span> <span class="s">{</span>
|
|
|
7448 7435 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7449 7436 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7450 7437
|
|
|
7451 7438 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Cl'</span><span class="cm">,</span> <span class="q">'Si'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7452 7439 <span class="s">}</span>
|
|
|
7453 7440
|
|
|
7454 7441 <span class="c"># Generate 322 keyset key 300 value as 1/0 indicating its presence/absence or</span>
|
|
|
7455 7442 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7456 7443 <span class="c">#</span>
|
|
|
7457 7444 <span class="c"># Key 300 description: Cl$I</span>
|
|
|
7458 7445 <span class="c">#</span>
|
|
|
7459 <a name="_Generate322KeySetKey300-"></a>7446 <span class="k">sub </span><span class="m">_Generate322KeySetKey300</span> <span class="s">{</span>
|
|
|
7460 7447 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7461 7448 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7462 7449
|
|
|
7463 7450 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Cl'</span><span class="cm">,</span> <span class="q">'I'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7464 7451 <span class="s">}</span>
|
|
|
7465 7452
|
|
|
7466 7453 <span class="c"># Generate 322 keyset key 301 value as 1/0 indicating its presence/absence or</span>
|
|
|
7467 7454 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7468 7455 <span class="c">#</span>
|
|
|
7469 7456 <span class="c"># Key 301 description: Cl$X</span>
|
|
|
7470 7457 <span class="c">#</span>
|
|
|
7471 <a name="_Generate322KeySetKey301-"></a>7458 <span class="k">sub </span><span class="m">_Generate322KeySetKey301</span> <span class="s">{</span>
|
|
|
7472 7459 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7473 7460 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7474 7461
|
|
|
7475 7462 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Cl'</span><span class="cm">,</span> <span class="q">'Z'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7476 7463 <span class="s">}</span>
|
|
|
7477 7464
|
|
|
7478 7465 <span class="c"># Generate 322 keyset key 302 value as 1/0 indicating its presence/absence or</span>
|
|
|
7479 7466 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7480 7467 <span class="c">#</span>
|
|
|
7481 7468 <span class="c"># Key 302 description: P$P</span>
|
|
|
7482 7469 <span class="c">#</span>
|
|
|
7483 <a name="_Generate322KeySetKey302-"></a>7470 <span class="k">sub </span><span class="m">_Generate322KeySetKey302</span> <span class="s">{</span>
|
|
|
7484 7471 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7485 7472 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7486 7473
|
|
|
7487 7474 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'P'</span><span class="cm">,</span> <span class="q">'P'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7488 7475 <span class="s">}</span>
|
|
|
7489 7476
|
|
|
7490 7477 <span class="c"># Generate 322 keyset key 303 value as 1/0 indicating its presence/absence or</span>
|
|
|
7491 7478 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7492 7479 <span class="c">#</span>
|
|
|
7493 7480 <span class="c"># Key 303 description: P$F</span>
|
|
|
7494 7481 <span class="c">#</span>
|
|
|
7495 <a name="_Generate322KeySetKey303-"></a>7482 <span class="k">sub </span><span class="m">_Generate322KeySetKey303</span> <span class="s">{</span>
|
|
|
7496 7483 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7497 7484 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7498 7485
|
|
|
7499 7486 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'P'</span><span class="cm">,</span> <span class="q">'F'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7500 7487 <span class="s">}</span>
|
|
|
7501 7488
|
|
|
7502 7489 <span class="c"># Generate 322 keyset key 304 value as 1/0 indicating its presence/absence or</span>
|
|
|
7503 7490 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7504 7491 <span class="c">#</span>
|
|
|
7505 7492 <span class="c"># Key 304 description: P$Br</span>
|
|
|
7506 7493 <span class="c">#</span>
|
|
|
7507 <a name="_Generate322KeySetKey304-"></a>7494 <span class="k">sub </span><span class="m">_Generate322KeySetKey304</span> <span class="s">{</span>
|
|
|
7508 7495 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7509 7496 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7510 7497
|
|
|
7511 7498 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'P'</span><span class="cm">,</span> <span class="q">'Br'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7512 7499 <span class="s">}</span>
|
|
|
7513 7500
|
|
|
7514 7501 <span class="c"># Generate 322 keyset key 305 value as 1/0 indicating its presence/absence or</span>
|
|
|
7515 7502 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7516 7503 <span class="c">#</span>
|
|
|
7517 7504 <span class="c"># Key 305 description: P$Si</span>
|
|
|
7518 7505 <span class="c">#</span>
|
|
|
7519 <a name="_Generate322KeySetKey305-"></a>7506 <span class="k">sub </span><span class="m">_Generate322KeySetKey305</span> <span class="s">{</span>
|
|
|
7520 7507 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7521 7508 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7522 7509
|
|
|
7523 7510 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'P'</span><span class="cm">,</span> <span class="q">'Si'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7524 7511 <span class="s">}</span>
|
|
|
7525 7512
|
|
|
7526 7513 <span class="c"># Generate 322 keyset key 306 value as 1/0 indicating its presence/absence or</span>
|
|
|
7527 7514 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7528 7515 <span class="c">#</span>
|
|
|
7529 7516 <span class="c"># Key 306 description: P$I</span>
|
|
|
7530 7517 <span class="c">#</span>
|
|
|
7531 <a name="_Generate322KeySetKey306-"></a>7518 <span class="k">sub </span><span class="m">_Generate322KeySetKey306</span> <span class="s">{</span>
|
|
|
7532 7519 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7533 7520 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7534 7521
|
|
|
7535 7522 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'P'</span><span class="cm">,</span> <span class="q">'I'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7536 7523 <span class="s">}</span>
|
|
|
7537 7524
|
|
|
7538 7525 <span class="c"># Generate 322 keyset key 307 value as 1/0 indicating its presence/absence or</span>
|
|
|
7539 7526 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7540 7527 <span class="c">#</span>
|
|
|
7541 7528 <span class="c"># Key 307 description: P$X</span>
|
|
|
7542 7529 <span class="c">#</span>
|
|
|
7543 <a name="_Generate322KeySetKey307-"></a>7530 <span class="k">sub </span><span class="m">_Generate322KeySetKey307</span> <span class="s">{</span>
|
|
|
7544 7531 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7545 7532 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7546 7533
|
|
|
7547 7534 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'P'</span><span class="cm">,</span> <span class="q">'Z'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7548 7535 <span class="s">}</span>
|
|
|
7549 7536
|
|
|
7550 7537 <span class="c"># Generate 322 keyset key 308 value as 1/0 indicating its presence/absence or</span>
|
|
|
7551 7538 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7552 7539 <span class="c">#</span>
|
|
|
7553 7540 <span class="c"># Key 308 description: F$F</span>
|
|
|
7554 7541 <span class="c">#</span>
|
|
|
7555 <a name="_Generate322KeySetKey308-"></a>7542 <span class="k">sub </span><span class="m">_Generate322KeySetKey308</span> <span class="s">{</span>
|
|
|
7556 7543 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7557 7544 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7558 7545
|
|
|
7559 7546 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'F'</span><span class="cm">,</span> <span class="q">'F'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7560 7547 <span class="s">}</span>
|
|
|
7561 7548
|
|
|
7562 7549 <span class="c"># Generate 322 keyset key 309 value as 1/0 indicating its presence/absence or</span>
|
|
|
7563 7550 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7564 7551 <span class="c">#</span>
|
|
|
7565 7552 <span class="c"># Key 309 description: F$Br</span>
|
|
|
7566 7553 <span class="c">#</span>
|
|
|
7567 <a name="_Generate322KeySetKey309-"></a>7554 <span class="k">sub </span><span class="m">_Generate322KeySetKey309</span> <span class="s">{</span>
|
|
|
7568 7555 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7569 7556 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7570 7557
|
|
|
7571 7558 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'F'</span><span class="cm">,</span> <span class="q">'Br'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7572 7559 <span class="s">}</span>
|
|
|
7573 7560
|
|
|
7574 7561 <span class="c"># Generate 322 keyset key 310 value as 1/0 indicating its presence/absence or</span>
|
|
|
7575 7562 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7576 7563 <span class="c">#</span>
|
|
|
7577 7564 <span class="c"># Key 310 description: F$Si</span>
|
|
|
7578 7565 <span class="c">#</span>
|
|
|
7579 <a name="_Generate322KeySetKey310-"></a>7566 <span class="k">sub </span><span class="m">_Generate322KeySetKey310</span> <span class="s">{</span>
|
|
|
7580 7567 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7581 7568 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7582 7569
|
|
|
7583 7570 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'F'</span><span class="cm">,</span> <span class="q">'Si'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7584 7571 <span class="s">}</span>
|
|
|
7585 7572
|
|
|
7586 7573 <span class="c"># Generate 322 keyset key 311 value as 1/0 indicating its presence/absence or</span>
|
|
|
7587 7574 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7588 7575 <span class="c">#</span>
|
|
|
7589 7576 <span class="c"># Key 311 description: F$I</span>
|
|
|
7590 7577 <span class="c">#</span>
|
|
|
7591 <a name="_Generate322KeySetKey311-"></a>7578 <span class="k">sub </span><span class="m">_Generate322KeySetKey311</span> <span class="s">{</span>
|
|
|
7592 7579 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7593 7580 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7594 7581
|
|
|
7595 7582 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'F'</span><span class="cm">,</span> <span class="q">'I'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7596 7583 <span class="s">}</span>
|
|
|
7597 7584
|
|
|
7598 7585 <span class="c"># Generate 322 keyset key 312 value as 1/0 indicating its presence/absence or</span>
|
|
|
7599 7586 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7600 7587 <span class="c">#</span>
|
|
|
7601 7588 <span class="c"># Key 312 description: F$X</span>
|
|
|
7602 7589 <span class="c">#</span>
|
|
|
7603 <a name="_Generate322KeySetKey312-"></a>7590 <span class="k">sub </span><span class="m">_Generate322KeySetKey312</span> <span class="s">{</span>
|
|
|
7604 7591 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7605 7592 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7606 7593
|
|
|
7607 7594 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'F'</span><span class="cm">,</span> <span class="q">'Z'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7608 7595 <span class="s">}</span>
|
|
|
7609 7596
|
|
|
7610 7597 <span class="c"># Generate 322 keyset key 313 value as 1/0 indicating its presence/absence or</span>
|
|
|
7611 7598 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7612 7599 <span class="c">#</span>
|
|
|
7613 7600 <span class="c"># Key 313 description: Br$Br</span>
|
|
|
7614 7601 <span class="c">#</span>
|
|
|
7615 <a name="_Generate322KeySetKey313-"></a>7602 <span class="k">sub </span><span class="m">_Generate322KeySetKey313</span> <span class="s">{</span>
|
|
|
7616 7603 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7617 7604 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7618 7605
|
|
|
7619 7606 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Br'</span><span class="cm">,</span> <span class="q">'Br'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7620 7607 <span class="s">}</span>
|
|
|
7621 7608
|
|
|
7622 7609 <span class="c"># Generate 322 keyset key 314 value as 1/0 indicating its presence/absence or</span>
|
|
|
7623 7610 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7624 7611 <span class="c">#</span>
|
|
|
7625 7612 <span class="c"># Key 314 description: Br$Si</span>
|
|
|
7626 7613 <span class="c">#</span>
|
|
|
7627 <a name="_Generate322KeySetKey314-"></a>7614 <span class="k">sub </span><span class="m">_Generate322KeySetKey314</span> <span class="s">{</span>
|
|
|
7628 7615 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7629 7616 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7630 7617
|
|
|
7631 7618 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Br'</span><span class="cm">,</span> <span class="q">'Si'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7632 7619 <span class="s">}</span>
|
|
|
7633 7620
|
|
|
7634 7621 <span class="c"># Generate 322 keyset key 315 value as 1/0 indicating its presence/absence or</span>
|
|
|
7635 7622 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7636 7623 <span class="c">#</span>
|
|
|
7637 7624 <span class="c"># Key 315 description: Br$I</span>
|
|
|
7638 7625 <span class="c">#</span>
|
|
|
7639 <a name="_Generate322KeySetKey315-"></a>7626 <span class="k">sub </span><span class="m">_Generate322KeySetKey315</span> <span class="s">{</span>
|
|
|
7640 7627 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7641 7628 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7642 7629
|
|
|
7643 7630 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Br'</span><span class="cm">,</span> <span class="q">'I'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7644 7631 <span class="s">}</span>
|
|
|
7645 7632
|
|
|
7646 7633 <span class="c"># Generate 322 keyset key 316 value as 1/0 indicating its presence/absence or</span>
|
|
|
7647 7634 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7648 7635 <span class="c">#</span>
|
|
|
7649 7636 <span class="c"># Key 316 description: Br$X</span>
|
|
|
7650 7637 <span class="c">#</span>
|
|
|
7651 <a name="_Generate322KeySetKey316-"></a>7638 <span class="k">sub </span><span class="m">_Generate322KeySetKey316</span> <span class="s">{</span>
|
|
|
7652 7639 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7653 7640 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7654 7641
|
|
|
7655 7642 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Br'</span><span class="cm">,</span> <span class="q">'Z'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7656 7643 <span class="s">}</span>
|
|
|
7657 7644
|
|
|
7658 7645 <span class="c"># Generate 322 keyset key 317 value as 1/0 indicating its presence/absence or</span>
|
|
|
7659 7646 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7660 7647 <span class="c">#</span>
|
|
|
7661 7648 <span class="c"># Key 317 description: Si$Si</span>
|
|
|
7662 7649 <span class="c">#</span>
|
|
|
7663 <a name="_Generate322KeySetKey317-"></a>7650 <span class="k">sub </span><span class="m">_Generate322KeySetKey317</span> <span class="s">{</span>
|
|
|
7664 7651 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7665 7652 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7666 7653
|
|
|
7667 7654 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Si'</span><span class="cm">,</span> <span class="q">'Si'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7668 7655 <span class="s">}</span>
|
|
|
7669 7656
|
|
|
7670 7657 <span class="c"># Generate 322 keyset key 318 value as 1/0 indicating its presence/absence or</span>
|
|
|
7671 7658 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7672 7659 <span class="c">#</span>
|
|
|
7673 7660 <span class="c"># Key 318 description: Si$I</span>
|
|
|
7674 7661 <span class="c">#</span>
|
|
|
7675 <a name="_Generate322KeySetKey318-"></a>7662 <span class="k">sub </span><span class="m">_Generate322KeySetKey318</span> <span class="s">{</span>
|
|
|
7676 7663 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7677 7664 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7678 7665
|
|
|
7679 7666 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Si'</span><span class="cm">,</span> <span class="q">'I'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7680 7667 <span class="s">}</span>
|
|
|
7681 7668
|
|
|
7682 7669 <span class="c"># Generate 322 keyset key 319 value as 1/0 indicating its presence/absence or</span>
|
|
|
7683 7670 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7684 7671 <span class="c">#</span>
|
|
|
7685 7672 <span class="c"># Key 319 description: Si$X</span>
|
|
|
7686 7673 <span class="c">#</span>
|
|
|
7687 <a name="_Generate322KeySetKey319-"></a>7674 <span class="k">sub </span><span class="m">_Generate322KeySetKey319</span> <span class="s">{</span>
|
|
|
7688 7675 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7689 7676 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7690 7677
|
|
|
7691 7678 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Si'</span><span class="cm">,</span> <span class="q">'Z'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7692 7679 <span class="s">}</span>
|
|
|
7693 7680
|
|
|
7694 7681 <span class="c"># Generate 322 keyset key 320 value as 1/0 indicating its presence/absence or</span>
|
|
|
7695 7682 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7696 7683 <span class="c">#</span>
|
|
|
7697 7684 <span class="c"># Key 320 description: I$I</span>
|
|
|
7698 7685 <span class="c">#</span>
|
|
|
7699 <a name="_Generate322KeySetKey320-"></a>7686 <span class="k">sub </span><span class="m">_Generate322KeySetKey320</span> <span class="s">{</span>
|
|
|
7700 7687 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7701 7688 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7702 7689
|
|
|
7703 7690 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'I'</span><span class="cm">,</span> <span class="q">'I'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7704 7691 <span class="s">}</span>
|
|
|
7705 7692
|
|
|
7706 7693 <span class="c"># Generate 322 keyset key 321 value as 1/0 indicating its presence/absence or</span>
|
|
|
7707 7694 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7708 7695 <span class="c">#</span>
|
|
|
7709 7696 <span class="c"># Key 321 description: I$X</span>
|
|
|
7710 7697 <span class="c">#</span>
|
|
|
7711 <a name="_Generate322KeySetKey321-"></a>7698 <span class="k">sub </span><span class="m">_Generate322KeySetKey321</span> <span class="s">{</span>
|
|
|
7712 7699 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7713 7700 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7714 7701
|
|
|
7715 7702 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'I'</span><span class="cm">,</span> <span class="q">'Z'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7716 7703 <span class="s">}</span>
|
|
|
7717 7704
|
|
|
7718 7705 <span class="c"># Generate 322 keyset key 322 value as 1/0 indicating its presence/absence or</span>
|
|
|
7719 7706 <span class="c"># count of its presence in a molecule.</span>
|
|
|
7720 7707 <span class="c">#</span>
|
|
|
7721 7708 <span class="c"># Key 322 description: X$X</span>
|
|
|
7722 7709 <span class="c">#</span>
|
|
|
7723 <a name="_Generate322KeySetKey322-"></a>7710 <span class="k">sub </span><span class="m">_Generate322KeySetKey322</span> <span class="s">{</span>
|
|
|
7724 7711 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7725 7712 <span class="k">my</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> = <span class="q">'$'</span><span class="sc">;</span>
|
|
|
7726 7713
|
|
|
7727 7714 <span class="k">return</span> <span class="i">$This</span><span class="i">->_DetectBondKeys</span><span class="s">(</span><span class="q">'Z'</span><span class="cm">,</span> <span class="q">'Z'</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7728 7715 <span class="s">}</span>
|
|
|
7729 7716
|
|
|
7730 7717 <span class="c"># A : Any valid perodic table elemnet symbol</span>
|
|
|
7731 <a name="_IsAtom-"></a>7718 <span class="k">sub </span><span class="m">_IsAtom</span> <span class="s">{</span>
|
|
|
7732 7719 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$Atom</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7733 7720
|
|
|
7734 7721 <span class="k">return</span> <span class="i">$Atom</span><span class="i">->GetAtomicNumber</span><span class="s">(</span><span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span>
|
|
|
7735 7722 <span class="s">}</span>
|
|
|
7736 7723
|
|
|
7737 7724 <span class="c"># Q : Hetro atoms; any non-C or non-H atom</span>
|
|
|
7738 <a name="_IsHeteroAtom-"></a>7725 <span class="k">sub </span><span class="m">_IsHeteroAtom</span> <span class="s">{</span>
|
|
|
7739 7726 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$Atom</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7740 7727
|
|
|
7741 7728 <span class="k">return</span> <span class="s">(</span><span class="i">$Atom</span><span class="i">->GetAtomicNumber</span><span class="s">(</span><span class="s">)</span> =~ <span class="q">/^(1|6)$/</span><span class="s">)</span> ? <span class="n">0</span> <span class="co">:</span> <span class="n">1</span><span class="sc">;</span>
|
|
|
7742 7729 <span class="s">}</span>
|
|
|
7743 7730
|
|
|
7744 7731 <span class="c"># X : Halogens; F, Cl, Br, I</span>
|
|
|
7745 <a name="_IsHalogenAtom-"></a>7732 <span class="k">sub </span><span class="m">_IsHalogenAtom</span> <span class="s">{</span>
|
|
|
7746 7733 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$Atom</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7747 7734
|
|
|
7748 7735 <span class="k">return</span> <span class="s">(</span><span class="i">$Atom</span><span class="i">->GetAtomicNumber</span><span class="s">(</span><span class="s">)</span> =~ <span class="q">/^(9|17|35|53)$/</span><span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span>
|
|
|
7749 7736 <span class="s">}</span>
|
|
|
7750 7737
|
|
|
7751 7738 <span class="c"># Z : Others; other than H, C, N, O, Si, P, S, F, Cl, Br, I</span>
|
|
|
7752 <a name="_IsOtherAtom-"></a>7739 <span class="k">sub </span><span class="m">_IsOtherAtom</span> <span class="s">{</span>
|
|
|
7753 7740 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$Atom</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7754 7741
|
|
|
7755 7742 <span class="k">return</span> <span class="s">(</span><span class="i">$Atom</span><span class="i">->GetAtomicNumber</span><span class="s">(</span><span class="s">)</span> =~ <span class="q">/^(1|6|7|8|9|14|15|16|17|35|53)$/</span><span class="s">)</span> ? <span class="n">0</span> <span class="co">:</span> <span class="n">1</span><span class="sc">;</span>
|
|
|
7756 7743 <span class="s">}</span>
|
|
|
7757 7744
|
|
|
7758 7745 <span class="c"># Detect atom keys like Cl, Br and so on...</span>
|
|
|
7759 7746 <span class="c">#</span>
|
|
|
7760 <a name="_DetectAtomKeys-"></a>7747 <span class="k">sub </span><span class="m">_DetectAtomKeys</span> <span class="s">{</span>
|
|
|
7761 7748 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$AtomSymbol</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$IsInRing</span><span class="cm">,</span> <span class="i">$MinHydrogenCount</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7762 7749 <span class="k">my</span><span class="s">(</span><span class="i">$Atom</span><span class="cm">,</span> <span class="i">$KeyValue</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7763 7750
|
|
|
7764 7751 <span class="i">$KeyValue</span> = <span class="n">0</span><span class="sc">;</span>
|
|
|
7765 7752 <span class="j">ATOM:</span> <span class="k">for</span> <span class="i">$Atom</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$This</span>->{<span class="w">Atoms</span>}}<span class="s">)</span> <span class="s">{</span>
|
|
|
7766 7753 <span class="k">if</span> <span class="s">(</span>!<span class="i">$This</span><span class="i">->_DoesAtomMatchesSymbol</span><span class="s">(</span><span class="i">$Atom</span><span class="cm">,</span> <span class="i">$AtomSymbol</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
7767 7754 <span class="k">next</span> <span class="j">ATOM</span><span class="sc">;</span>
|
|
|
7768 7755 <span class="s">}</span>
|
|
|
7769 7756 <span class="k">if</span> <span class="s">(</span><span class="k">defined</span><span class="s">(</span><span class="i">$IsInRing</span><span class="s">)</span> && <span class="i">$IsInRing</span> && !<span class="i">$Atom</span><span class="i">->IsInRing</span><span class="s">(</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
7770 7757 <span class="k">next</span> <span class="j">ATOM</span><span class="sc">;</span>
|
|
|
7771 7758 <span class="s">}</span>
|
|
|
7772 7759 <span class="k">if</span> <span class="s">(</span><span class="k">defined</span> <span class="i">$MinHydrogenCount</span><span class="s">)</span> <span class="s">{</span>
|
|
|
7773 7760 <span class="k">if</span> <span class="s">(</span>!<span class="i">$This</span><span class="i">->_DoesAtomMinHydrogenCountMatch</span><span class="s">(</span><span class="i">$Atom</span><span class="cm">,</span> <span class="i">$MinHydrogenCount</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
7774 7761 <span class="k">next</span> <span class="j">ATOM</span><span class="sc">;</span>
|
|
|
7775 7762 <span class="s">}</span>
|
|
|
7776 7763 <span class="s">}</span>
|
|
|
7777 7764 <span class="i">$KeyValue</span>++<span class="sc">;</span>
|
|
|
7778 7765 <span class="k">if</span> <span class="s">(</span><span class="k">defined</span><span class="s">(</span><span class="i">$MinKeyCount</span><span class="s">)</span> && <span class="i">$KeyValue</span> < <span class="i">$MinKeyCount</span><span class="s">)</span> <span class="s">{</span>
|
|
|
7779 7766 <span class="k">next</span> <span class="j">ATOM</span><span class="sc">;</span>
|
|
|
7780 7767 <span class="s">}</span>
|
|
|
7781 7768 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">KeyBits</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
7782 7769 <span class="i">$KeyValue</span> = <span class="n">1</span><span class="sc">;</span>
|
|
|
7783 7770 <span class="k">last</span> <span class="j">ATOM</span><span class="sc">;</span>
|
|
|
7784 7771 <span class="s">}</span>
|
|
|
7785 7772 <span class="s">}</span>
|
|
|
7786 7773 <span class="k">return</span> <span class="i">$KeyValue</span><span class="sc">;</span>
|
|
|
7787 7774 <span class="s">}</span>
|
|
|
7788 7775
|
|
|
7789 7776 <span class="c"># Detect bond keys like S-S, N-O and so on...</span>
|
|
|
7790 7777 <span class="c">#</span>
|
|
|
7791 <a name="_DetectBondKeys-"></a>7778 <span class="k">sub </span><span class="m">_DetectBondKeys</span> <span class="s">{</span>
|
|
|
7792 7779 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$AtomSymbol1</span><span class="cm">,</span> <span class="i">$AtomSymbol2</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$Atom1MinHydrogenCount</span><span class="cm">,</span> <span class="i">$Atom2MinHydrogenCount</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7793 7780 <span class="k">my</span><span class="s">(</span><span class="i">$Atom1</span><span class="cm">,</span> <span class="i">$Atom2</span><span class="cm">,</span> <span class="i">$Bond</span><span class="cm">,</span> <span class="i">$KeyValue</span><span class="cm">,</span> <span class="i">$MatchSpecifiedAtomOrder</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7794 7781
|
|
|
7795 7782 <span class="i">$MatchSpecifiedAtomOrder</span> = <span class="n">0</span><span class="sc">;</span>
|
|
|
7796 7783
|
|
|
7797 7784 <span class="i">$KeyValue</span> = <span class="n">0</span><span class="sc">;</span>
|
|
|
7798 7785 <span class="j">BOND:</span> <span class="k">for</span> <span class="i">$Bond</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$This</span>->{<span class="w">Bonds</span>}}<span class="s">)</span> <span class="s">{</span>
|
|
|
7799 7786 <span class="s">(</span><span class="i">$Atom1</span><span class="cm">,</span> <span class="i">$Atom2</span><span class="s">)</span> = <span class="i">$Bond</span><span class="i">->GetAtoms</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7800 7787 <span class="k">if</span> <span class="s">(</span>!<span class="i">$This</span><span class="i">->_DoBondAtomsMatchBondSymbols</span><span class="s">(</span><span class="i">$Atom1</span><span class="cm">,</span> <span class="i">$Atom2</span><span class="cm">,</span> <span class="i">$AtomSymbol1</span><span class="cm">,</span> <span class="i">$AtomSymbol2</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="cm">,</span> <span class="i">$MatchSpecifiedAtomOrder</span><span class="cm">,</span> <span class="i">$Atom1MinHydrogenCount</span><span class="cm">,</span> <span class="i">$Atom2MinHydrogenCount</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
7801 7788 <span class="k">next</span> <span class="j">BOND</span><span class="sc">;</span>
|
|
|
7802 7789 <span class="s">}</span>
|
|
|
7803 7790 <span class="i">$KeyValue</span>++<span class="sc">;</span>
|
|
|
7804 7791 <span class="k">if</span> <span class="s">(</span><span class="k">defined</span><span class="s">(</span><span class="i">$MinKeyCount</span><span class="s">)</span> && <span class="i">$KeyValue</span> < <span class="i">$MinKeyCount</span><span class="s">)</span> <span class="s">{</span>
|
|
|
7805 7792 <span class="k">next</span> <span class="j">BOND</span><span class="sc">;</span>
|
|
|
7806 7793 <span class="s">}</span>
|
|
|
7807 7794 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">KeyBits</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
7808 7795 <span class="i">$KeyValue</span> = <span class="n">1</span><span class="sc">;</span>
|
|
|
7809 7796 <span class="k">last</span> <span class="j">BOND</span><span class="sc">;</span>
|
|
|
7810 7797 <span class="s">}</span>
|
|
|
7811 7798 <span class="s">}</span>
|
|
|
7812 7799 <span class="k">return</span> <span class="i">$KeyValue</span><span class="sc">;</span>
|
|
|
7813 7800 <span class="s">}</span>
|
|
|
7814 7801
|
|
|
7815 7802 <span class="c"># Detect atom neighborhood keys like ON(C)C, OC(O)O and so on.</span>
|
|
|
7816 7803 <span class="c">#</span>
|
|
|
7817 <a name="_DetectAtomNeighborhoodKeys-"></a>7804 <span class="k">sub </span><span class="m">_DetectAtomNeighborhoodKeys</span> <span class="s">{</span>
|
|
|
7818 7805 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">$NbrAtomSymbolsRef</span><span class="cm">,</span> <span class="i">$NbrBondSymbolsRef</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$CentralAtomMinHydrogenCount</span><span class="cm">,</span> <span class="i">$NbrAtomMinHydrogenCountRef</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7819 7806 <span class="k">my</span><span class="s">(</span><span class="i">$KeyValue</span><span class="cm">,</span> <span class="i">$CentralAtom</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7820 7807
|
|
|
7821 7808 <span class="i">$KeyValue</span> = <span class="n">0</span><span class="sc">;</span>
|
|
|
7822 7809
|
|
|
7823 7810 <span class="j">CENTRALATOM:</span> <span class="k">for</span> <span class="i">$CentralAtom</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$This</span>->{<span class="w">Atoms</span>}}<span class="s">)</span> <span class="s">{</span>
|
|
|
7824 7811 <span class="k">if</span> <span class="s">(</span>!<span class="i">$This</span><span class="i">->_DoesAtomNeighborhoodMatch</span><span class="s">(</span><span class="i">$CentralAtom</span><span class="cm">,</span> <span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">$NbrAtomSymbolsRef</span><span class="cm">,</span> <span class="i">$NbrBondSymbolsRef</span><span class="cm">,</span> <span class="i">$CentralAtomMinHydrogenCount</span><span class="cm">,</span> <span class="i">$NbrAtomMinHydrogenCountRef</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
7825 7812 <span class="k">next</span> <span class="j">CENTRALATOM</span><span class="sc">;</span>
|
|
|
7826 7813 <span class="s">}</span>
|
|
|
7827 7814 <span class="i">$KeyValue</span>++<span class="sc">;</span>
|
|
|
7828 7815 <span class="k">if</span> <span class="s">(</span><span class="k">defined</span><span class="s">(</span><span class="i">$MinKeyCount</span><span class="s">)</span> && <span class="i">$KeyValue</span> < <span class="i">$MinKeyCount</span><span class="s">)</span> <span class="s">{</span>
|
|
|
7829 7816 <span class="k">next</span> <span class="j">CENTRALATOM</span><span class="sc">;</span>
|
|
|
7830 7817 <span class="s">}</span>
|
|
|
7831 7818 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">KeyBits</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
7832 7819 <span class="i">$KeyValue</span> = <span class="n">1</span><span class="sc">;</span>
|
|
|
7833 7820 <span class="k">last</span> <span class="j">CENTRALATOM</span><span class="sc">;</span>
|
|
|
7834 7821 <span class="s">}</span>
|
|
|
7835 7822 <span class="s">}</span>
|
|
|
7836 7823 <span class="k">return</span> <span class="i">$KeyValue</span><span class="sc">;</span>
|
|
|
7837 7824 <span class="s">}</span>
|
|
|
7838 7825
|
|
|
7839 7826 <span class="c"># Detect bond neighborhood keys like A%Anot%A%A and so on.</span>
|
|
|
7840 7827 <span class="c">#</span>
|
|
|
7841 <a name="_DetectBondNeighborhoodKeys-"></a>7828 <span class="k">sub </span><span class="m">_DetectBondNeighborhoodKeys</span> <span class="s">{</span>
|
|
|
7842 7829 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$BondAtomSymbol1</span><span class="cm">,</span> <span class="i">$BondAtomSymbol2</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="cm">,</span> <span class="i">$NbrAtomSymbolsRef</span><span class="cm">,</span> <span class="i">$NbrBondSymbolsRef</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$BondAtomMinHydrogenCountRef</span><span class="cm">,</span> <span class="i">$NbrsMinHydrogenCountRef</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7843 7830 <span class="k">my</span><span class="s">(</span><span class="i">$BondAtomIndex</span><span class="cm">,</span> <span class="i">$BondAtom1</span><span class="cm">,</span> <span class="i">$BondAtom2</span><span class="cm">,</span> <span class="i">$MatchedBondAtom1</span><span class="cm">,</span> <span class="i">$MatchedBondAtom2</span><span class="cm">,</span> <span class="i">$BondAtom</span><span class="cm">,</span> <span class="i">$Bond</span><span class="cm">,</span> <span class="i">$KeyValue</span><span class="cm">,</span> <span class="i">$BondAtomSymbol</span><span class="cm">,</span> <span class="i">$MatchSpecifiedAtomOrder</span><span class="cm">,</span> <span class="i">$BondAtom1MinHydrogenCount</span><span class="cm">,</span> <span class="i">$BondAtom2MinHydrogenCount</span><span class="cm">,</span> <span class="i">$MinHydrogenCount</span><span class="cm">,</span> <span class="i">@NbrsToExcludeFromMatch</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="cm">,</span> <span class="i">@NbrMinHydrogenCount</span><span class="cm">,</span> <span class="s">)</span><span class="sc">;</span>
|
|
|
7844 7831
|
|
|
7845 7832 <span class="i">$MatchSpecifiedAtomOrder</span> = <span class="n">1</span><span class="sc">;</span>
|
|
|
7846 7833 <span class="s">(</span><span class="i">$BondAtom1MinHydrogenCount</span><span class="cm">,</span> <span class="i">$BondAtom2MinHydrogenCount</span><span class="s">)</span> = <span class="k">defined</span><span class="s">(</span><span class="i">$BondAtomMinHydrogenCountRef</span><span class="s">)</span> ? <span class="s">(</span> <span class="i">@</span>{<span class="i">$BondAtomMinHydrogenCountRef</span>} <span class="s">)</span> <span class="co">:</span> <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7847 7834
|
|
|
7848 7835 <span class="i">$KeyValue</span> = <span class="n">0</span><span class="sc">;</span>
|
|
|
7849 7836 <span class="j">BOND:</span> <span class="k">for</span> <span class="i">$Bond</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$This</span>->{<span class="w">Bonds</span>}}<span class="s">)</span> <span class="s">{</span>
|
|
|
7850 7837 <span class="s">(</span><span class="i">$BondAtom1</span><span class="cm">,</span> <span class="i">$BondAtom2</span><span class="s">)</span> = <span class="i">$Bond</span><span class="i">->GetAtoms</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7851 7838
|
|
|
7852 7839 <span class="c"># Match bond first...</span>
|
|
|
7853 7840 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span><span class="i">->_DoBondAtomsMatchBondSymbols</span><span class="s">(</span><span class="i">$BondAtom1</span><span class="cm">,</span> <span class="i">$BondAtom2</span><span class="cm">,</span> <span class="i">$BondAtomSymbol1</span><span class="cm">,</span> <span class="i">$BondAtomSymbol2</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="cm">,</span> <span class="i">$MatchSpecifiedAtomOrder</span><span class="cm">,</span> <span class="i">$BondAtom1MinHydrogenCount</span><span class="cm">,</span> <span class="i">$BondAtom2MinHydrogenCount</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
7854 7841 <span class="s">(</span><span class="i">$MatchedBondAtom1</span><span class="cm">,</span> <span class="i">$MatchedBondAtom2</span><span class="s">)</span> = <span class="s">(</span><span class="i">$BondAtom1</span><span class="cm">,</span> <span class="i">$BondAtom2</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7855 7842 <span class="s">}</span>
|
|
|
7856 7843 <span class="k">elsif</span> <span class="s">(</span><span class="i">$This</span><span class="i">->_DoBondAtomsMatchBondSymbols</span><span class="s">(</span><span class="i">$BondAtom2</span><span class="cm">,</span> <span class="i">$BondAtom1</span><span class="cm">,</span> <span class="i">$BondAtomSymbol1</span><span class="cm">,</span> <span class="i">$BondAtomSymbol2</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="cm">,</span> <span class="i">$MatchSpecifiedAtomOrder</span><span class="cm">,</span> <span class="i">$BondAtom1MinHydrogenCount</span><span class="cm">,</span> <span class="i">$BondAtom2MinHydrogenCount</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
7857 7844 <span class="s">(</span><span class="i">$MatchedBondAtom1</span><span class="cm">,</span> <span class="i">$MatchedBondAtom2</span><span class="s">)</span> = <span class="s">(</span><span class="i">$BondAtom2</span><span class="cm">,</span> <span class="i">$BondAtom1</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7858 7845 <span class="s">}</span>
|
|
|
7859 7846 <span class="k">else</span> <span class="s">{</span>
|
|
|
7860 7847 <span class="k">next</span> <span class="j">BOND</span><span class="sc">;</span>
|
|
|
7861 7848 <span class="s">}</span>
|
|
|
7862 7849 <span class="c"># Match neighbors of bonded atoms...</span>
|
|
|
7863 7850 <span class="k">for</span> <span class="i">$BondAtomIndex</span> <span class="s">(</span><span class="n">0</span> .. <span class="n">1</span><span class="s">)</span> <span class="s">{</span>
|
|
|
7864 7851 <span class="i">$MinHydrogenCount</span> = <span class="k">undef</span><span class="sc">;</span>
|
|
|
7865 7852 <span class="i">@NbrsToExcludeFromMatch</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7866 7853
|
|
|
7867 7854 <span class="k">if</span> <span class="s">(</span><span class="i">$BondAtomIndex</span> == <span class="n">0</span><span class="s">)</span> <span class="s">{</span>
|
|
|
7868 7855 <span class="i">$BondAtom</span> = <span class="i">$MatchedBondAtom1</span><span class="sc">;</span>
|
|
|
7869 7856 <span class="i">$BondAtomSymbol</span> = <span class="i">$BondAtomSymbol1</span><span class="sc">;</span>
|
|
|
7870 7857 <span class="k">push</span> <span class="i">@NbrsToExcludeFromMatch</span><span class="cm">,</span> <span class="i">$MatchedBondAtom2</span><span class="sc">;</span>
|
|
|
7871 7858 <span class="s">}</span>
|
|
|
7872 7859 <span class="k">elsif</span> <span class="s">(</span><span class="i">$BondAtomIndex</span> == <span class="n">1</span><span class="s">)</span> <span class="s">{</span>
|
|
|
7873 7860 <span class="i">$BondAtom</span> = <span class="i">$MatchedBondAtom2</span><span class="sc">;</span>
|
|
|
7874 7861 <span class="i">$BondAtomSymbol</span> = <span class="i">$BondAtomSymbol2</span><span class="sc">;</span>
|
|
|
7875 7862 <span class="k">push</span> <span class="i">@NbrsToExcludeFromMatch</span><span class="cm">,</span> <span class="i">$MatchedBondAtom1</span><span class="sc">;</span>
|
|
|
7876 7863 <span class="s">}</span>
|
|
|
7877 7864
|
|
|
7878 7865 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="k">defined</span><span class="s">(</span><span class="i">$NbrAtomSymbolsRef</span><span class="s">)</span> && <span class="k">defined</span><span class="s">(</span><span class="i">$NbrAtomSymbolsRef</span>->[<span class="i">$BondAtomIndex</span>]<span class="s">)</span><span class="s">)</span> ? <span class="i">@</span>{<span class="i">$NbrAtomSymbolsRef</span>->[<span class="i">$BondAtomIndex</span>]} <span class="co">:</span> <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7879 7866 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">defined</span><span class="s">(</span><span class="i">$NbrBondSymbolsRef</span><span class="s">)</span> && <span class="k">defined</span><span class="s">(</span><span class="i">$NbrBondSymbolsRef</span>->[<span class="i">$BondAtomIndex</span>]<span class="s">)</span> <span class="s">)</span> ? <span class="i">@</span>{<span class="i">$NbrBondSymbolsRef</span>->[<span class="i">$BondAtomIndex</span>]} <span class="co">:</span> <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7880 7867 <span class="i">@NbrMinHydrogenCount</span> = <span class="s">(</span><span class="k">defined</span><span class="s">(</span><span class="i">$NbrsMinHydrogenCountRef</span><span class="s">)</span> && <span class="k">defined</span><span class="s">(</span><span class="i">$NbrsMinHydrogenCountRef</span>->[<span class="i">$BondAtomIndex</span>]<span class="s">)</span> <span class="s">)</span> ? <span class="i">@</span>{<span class="i">$NbrsMinHydrogenCountRef</span>->[<span class="i">$BondAtomIndex</span>]} <span class="co">:</span> <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7881 7868 <span class="k">if</span> <span class="s">(</span>!<span class="i">$This</span><span class="i">->_DoesAtomNeighborhoodMatch</span><span class="s">(</span><span class="i">$BondAtom</span><span class="cm">,</span> <span class="i">$BondAtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="cm">,</span> <span class="i">$MinHydrogenCount</span><span class="cm">,</span> \<span class="i">@NbrMinHydrogenCount</span><span class="cm">,</span> \<span class="i">@NbrsToExcludeFromMatch</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
7882 7869 <span class="k">next</span> <span class="j">BOND</span><span class="sc">;</span>
|
|
|
7883 7870 <span class="s">}</span>
|
|
|
7884 7871 <span class="s">}</span>
|
|
|
7885 7872 <span class="i">$KeyValue</span>++<span class="sc">;</span>
|
|
|
7886 7873 <span class="k">if</span> <span class="s">(</span><span class="k">defined</span><span class="s">(</span><span class="i">$MinKeyCount</span><span class="s">)</span> && <span class="i">$KeyValue</span> < <span class="i">$MinKeyCount</span><span class="s">)</span> <span class="s">{</span>
|
|
|
7887 7874 <span class="k">next</span> <span class="j">BOND</span><span class="sc">;</span>
|
|
|
7888 7875 <span class="s">}</span>
|
|
|
7889 7876 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">KeyBits</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
7890 7877 <span class="i">$KeyValue</span> = <span class="n">1</span><span class="sc">;</span>
|
|
|
7891 7878 <span class="k">last</span> <span class="j">BOND</span><span class="sc">;</span>
|
|
|
7892 7879 <span class="s">}</span>
|
|
|
7893 7880 <span class="s">}</span>
|
|
|
7894 7881 <span class="k">return</span> <span class="i">$KeyValue</span><span class="sc">;</span>
|
|
|
7895 7882 <span class="s">}</span>
|
|
|
7896 7883
|
|
|
7897 7884 <span class="c"># Detect extended atom neighborhood keys like QHAQH, QHAAQH, and so on...</span>
|
|
|
7898 7885 <span class="c">#</span>
|
|
|
7899 <a name="_DetectExtendedAtomNeighborhoodKeys-"></a>7886 <span class="k">sub </span><span class="m">_DetectExtendedAtomNeighborhoodKeys</span> <span class="s">{</span>
|
|
|
7900 7887 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$CentralAtomsSymbolsRef</span><span class="cm">,</span> <span class="i">$CentralAtomsBondSymbolsRef</span><span class="cm">,</span> <span class="i">$CentralAtomsMinHydrogenCountRef</span><span class="cm">,</span> <span class="i">$MinKeyCount</span><span class="cm">,</span> <span class="i">$NbrAtomSymbolsRef</span><span class="cm">,</span> <span class="i">$NbrBondSymbolsRef</span><span class="cm">,</span> <span class="i">$NbrsMinHydrogenCountRef</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
7901 7888 <span class="k">my</span><span class="s">(</span><span class="i">$KeyValue</span><span class="cm">,</span> <span class="i">$Molecule</span><span class="cm">,</span> <span class="i">$FirstCentralAtomIndex</span><span class="cm">,</span> <span class="i">$LastCentralAtomIndex</span><span class="cm">,</span> <span class="i">$NumOfCentralAtoms</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7902 7889
|
|
|
7903 7890 <span class="i">$KeyValue</span> = <span class="n">0</span><span class="sc">;</span>
|
|
|
7904 7891
|
|
|
7905 7892 <span class="i">$Molecule</span> = <span class="i">$This</span><span class="i">->GetMolecule</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7906 7893 <span class="i">$NumOfCentralAtoms</span> = <span class="i">@</span>{<span class="i">$CentralAtomsSymbolsRef</span>}<span class="sc">;</span>
|
|
|
7907 7894 <span class="i">$FirstCentralAtomIndex</span> = <span class="n">0</span><span class="sc">;</span>
|
|
|
7908 7895 <span class="i">$LastCentralAtomIndex</span> = <span class="i">$NumOfCentralAtoms</span> - <span class="n">1</span><span class="sc">;</span>
|
|
|
7909 7896
|
|
|
7910 7897 <span class="c"># Retrieve first central atom information...</span>
|
|
|
7911 7898 <span class="k">my</span><span class="s">(</span><span class="i">$FirstCentralAtomSymbol</span><span class="cm">,</span> <span class="i">$FirstCentralAtomMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7912 7899 <span class="i">$FirstCentralAtomSymbol</span> = <span class="i">$CentralAtomsSymbolsRef</span>->[<span class="i">$FirstCentralAtomIndex</span>]<span class="sc">;</span>
|
|
|
7913 7900 <span class="i">$FirstCentralAtomMinHydrogenCount</span> = <span class="k">defined</span><span class="s">(</span><span class="i">$CentralAtomsMinHydrogenCountRef</span><span class="s">)</span> ? <span class="i">$CentralAtomsMinHydrogenCountRef</span>->[<span class="i">$FirstCentralAtomIndex</span>] <span class="co">:</span> <span class="k">undef</span><span class="sc">;</span>
|
|
|
7914 7901
|
|
|
7915 7902 <span class="c"># Retrieve last central atom information...</span>
|
|
|
7916 7903 <span class="k">my</span><span class="s">(</span><span class="i">$LastCentralAtomSymbol</span><span class="cm">,</span> <span class="i">$LastCentralAtomMinHydrogenCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7917 7904 <span class="i">$LastCentralAtomSymbol</span> = <span class="i">$CentralAtomsSymbolsRef</span>->[<span class="i">$LastCentralAtomIndex</span>]<span class="sc">;</span>
|
|
|
7918 7905 <span class="i">$LastCentralAtomMinHydrogenCount</span> = <span class="k">defined</span><span class="s">(</span><span class="i">$CentralAtomsMinHydrogenCountRef</span><span class="s">)</span> ? <span class="i">$CentralAtomsMinHydrogenCountRef</span>->[<span class="i">$LastCentralAtomIndex</span>] <span class="co">:</span> <span class="k">undef</span><span class="sc">;</span>
|
|
|
7919 7906
|
|
|
7920 7907 <span class="k">my</span><span class="s">(</span><span class="i">$Atom</span><span class="cm">,</span> <span class="i">$AtomPathRef</span><span class="cm">,</span> <span class="i">$AtomPathsRef</span><span class="cm">,</span> <span class="i">$FirstAtomIndex</span><span class="cm">,</span> <span class="i">$LastAtomIndex</span><span class="cm">,</span> <span class="i">$AtomIndex</span><span class="cm">,</span> <span class="i">$FirstPathAtom</span><span class="cm">,</span> <span class="i">$LastPathAtom</span><span class="cm">,</span> <span class="i">$FirstPathAtomID</span><span class="cm">,</span> <span class="i">$LastPathAtomID</span><span class="cm">,</span> <span class="i">$DetectedPathID</span><span class="cm">,</span> <span class="i">$PathAtom</span><span class="cm">,</span> <span class="i">$NextPathAtom</span><span class="cm">,</span> <span class="i">$PreviousPathAtom</span><span class="cm">,</span> <span class="i">$AtomSymbol</span><span class="cm">,</span> <span class="i">$NextAtomSymbol</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="cm">,</span> <span class="i">$MatchSpecifiedAtomOrder</span><span class="cm">,</span> <span class="i">$MinHydrogenCount</span><span class="cm">,</span> <span class="i">@NbrsToExcludeFromMatch</span><span class="cm">,</span> <span class="i">@NbrAtomSymbols</span><span class="cm">,</span> <span class="i">@NbrBondSymbols</span><span class="cm">,</span> <span class="i">@NbrMinHydrogenCount</span><span class="cm">,</span> <span class="i">%AlreadyDetectedPaths</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7921 7908
|
|
|
7922 7909 <span class="c"># Go over all the atoms...</span>
|
|
|
7923 7910 <span class="c">#</span>
|
|
|
7924 7911 <span class="j">ATOM:</span> <span class="k">for</span> <span class="i">$Atom</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$This</span>->{<span class="w">Atoms</span>}}<span class="s">)</span> <span class="s">{</span>
|
|
|
7925 7912 <span class="c"># Match first central atom...</span>
|
|
|
7926 7913 <span class="k">if</span> <span class="s">(</span>!<span class="i">$This</span><span class="i">->_DoesAtomNeighborhoodMatch</span><span class="s">(</span><span class="i">$Atom</span><span class="cm">,</span> <span class="i">$FirstCentralAtomSymbol</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="i">$FirstCentralAtomMinHydrogenCount</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
7927 7914 <span class="k">next</span> <span class="j">ATOM</span><span class="sc">;</span>
|
|
|
7928 7915 <span class="s">}</span>
|
|
|
7929 7916 <span class="c"># Get atom paths starting from matched central atom with length equal to NumOfCentralAtoms...</span>
|
|
|
7930 7917 <span class="c">#</span>
|
|
|
7931 7918 <span class="i">$AtomPathsRef</span> = <span class="i">$Molecule</span><span class="i">->GetAllAtomPathsStartingAtWithLength</span><span class="s">(</span><span class="i">$Atom</span><span class="cm">,</span> <span class="i">$NumOfCentralAtoms</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7932 7919 <span class="k">if</span> <span class="s">(</span>!<span class="s">(</span><span class="k">defined</span><span class="s">(</span><span class="i">$AtomPathsRef</span><span class="s">)</span> && <span class="i">@</span>{<span class="i">$AtomPathsRef</span>}<span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
7933 7920 <span class="k">next</span> <span class="j">ATOM</span><span class="sc">;</span>
|
|
|
7934 7921 <span class="s">}</span>
|
|
|
7935 7922 <span class="j">ATOMPATH:</span> <span class="k">for</span> <span class="i">$AtomPathRef</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$AtomPathsRef</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
7936 7923 <span class="i">$FirstAtomIndex</span> = <span class="n">0</span><span class="sc">;</span>
|
|
|
7937 7924 <span class="i">$FirstPathAtom</span> = <span class="i">$AtomPathRef</span>->[<span class="i">$FirstAtomIndex</span>]<span class="sc">;</span>
|
|
|
7938 7925 <span class="i">$LastAtomIndex</span> = <span class="i">@</span>{<span class="i">$AtomPathRef</span>} - <span class="n">1</span><span class="sc">;</span>
|
|
|
7939 7926 <span class="i">$LastPathAtom</span> = <span class="i">$AtomPathRef</span>->[<span class="i">$LastAtomIndex</span>]<span class="sc">;</span>
|
|
|
7940 7927
|
|
|
7941 7928 <span class="c"># Match last central atom to the last atom in path...</span>
|
|
|
7942 7929 <span class="k">if</span> <span class="s">(</span>!<span class="i">$This</span><span class="i">->_DoesAtomNeighborhoodMatch</span><span class="s">(</span><span class="i">$LastPathAtom</span><span class="cm">,</span> <span class="i">$LastCentralAtomSymbol</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="i">$LastCentralAtomMinHydrogenCount</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
7943 7930 <span class="k">next</span> <span class="j">ATOMPATH</span><span class="sc">;</span>
|
|
|
7944 7931 <span class="s">}</span>
|
|
|
7945 7932
|
|
|
7946 7933 <span class="c"># Match other path atoms with central atoms..</span>
|
|
|
7947 7934 <span class="k">for</span> <span class="i">$AtomIndex</span> <span class="s">(</span><span class="i">$FirstAtomIndex</span> .. <span class="i">$LastAtomIndex</span><span class="s">)</span> <span class="s">{</span>
|
|
|
7948 7935 <span class="i">$PathAtom</span> = <span class="i">$AtomPathRef</span>->[<span class="i">$AtomIndex</span>]<span class="sc">;</span>
|
|
|
7949 7936 <span class="i">$AtomSymbol</span> = <span class="i">$CentralAtomsSymbolsRef</span>->[<span class="i">$AtomIndex</span>]<span class="sc">;</span>
|
|
|
7950 7937 <span class="i">$MinHydrogenCount</span> = <span class="k">defined</span><span class="s">(</span><span class="i">$CentralAtomsMinHydrogenCountRef</span><span class="s">)</span> ? <span class="i">$CentralAtomsMinHydrogenCountRef</span>->[<span class="i">$AtomIndex</span>] <span class="co">:</span> <span class="k">undef</span><span class="sc">;</span>
|
|
|
7951 7938
|
|
|
7952 7939 <span class="i">@NbrsToExcludeFromMatch</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7953 7940 <span class="k">if</span> <span class="s">(</span><span class="i">$AtomIndex</span> == <span class="i">$FirstAtomIndex</span><span class="s">)</span> <span class="s">{</span>
|
|
|
7954 7941 <span class="i">$NextPathAtom</span> = <span class="i">$AtomPathRef</span>->[<span class="i">$AtomIndex</span> + <span class="n">1</span>]<span class="sc">;</span> <span class="i">$PreviousPathAtom</span> = <span class="k">undef</span><span class="sc">;</span>
|
|
|
7955 7942 <span class="k">push</span> <span class="i">@NbrsToExcludeFromMatch</span><span class="cm">,</span> <span class="i">$NextPathAtom</span><span class="sc">;</span>
|
|
|
7956 7943 <span class="s">}</span>
|
|
|
7957 7944 <span class="k">elsif</span> <span class="s">(</span><span class="i">$AtomIndex</span> == <span class="i">$LastAtomIndex</span><span class="s">)</span> <span class="s">{</span>
|
|
|
7958 7945 <span class="i">$NextPathAtom</span> = <span class="k">undef</span><span class="sc">;</span> <span class="i">$PreviousPathAtom</span> = <span class="i">$AtomPathRef</span>->[<span class="i">$AtomIndex</span> - <span class="n">1</span>]<span class="sc">;</span>
|
|
|
7959 7946 <span class="k">push</span> <span class="i">@NbrsToExcludeFromMatch</span><span class="cm">,</span> <span class="i">$PreviousPathAtom</span><span class="sc">;</span>
|
|
|
7960 7947 <span class="s">}</span>
|
|
|
7961 7948 <span class="k">else</span> <span class="s">{</span>
|
|
|
7962 7949 <span class="i">$NextPathAtom</span> = <span class="i">$AtomPathRef</span>->[<span class="i">$AtomIndex</span> + <span class="n">1</span>]<span class="sc">;</span> <span class="i">$PreviousPathAtom</span> = <span class="i">$AtomPathRef</span>->[<span class="i">$AtomIndex</span> - <span class="n">1</span>]<span class="sc">;</span>
|
|
|
7963 7950 <span class="k">push</span> <span class="i">@NbrsToExcludeFromMatch</span><span class="cm">,</span> <span class="s">(</span><span class="i">$PreviousPathAtom</span><span class="cm">,</span> <span class="i">$NextPathAtom</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7964 7951 <span class="s">}</span>
|
|
|
7965 7952
|
|
|
7966 7953 <span class="i">@NbrAtomSymbols</span> = <span class="s">(</span><span class="k">defined</span><span class="s">(</span><span class="i">$NbrAtomSymbolsRef</span><span class="s">)</span> && <span class="k">defined</span><span class="s">(</span><span class="i">$NbrAtomSymbolsRef</span>->[<span class="i">$AtomIndex</span>]<span class="s">)</span><span class="s">)</span> ? <span class="i">@</span>{<span class="i">$NbrAtomSymbolsRef</span>->[<span class="i">$AtomIndex</span>]} <span class="co">:</span> <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7967 7954 <span class="i">@NbrBondSymbols</span> = <span class="s">(</span><span class="k">defined</span><span class="s">(</span><span class="i">$NbrBondSymbolsRef</span><span class="s">)</span> && <span class="k">defined</span><span class="s">(</span><span class="i">$NbrBondSymbolsRef</span>->[<span class="i">$AtomIndex</span>]<span class="s">)</span> <span class="s">)</span> ? <span class="i">@</span>{<span class="i">$NbrBondSymbolsRef</span>->[<span class="i">$AtomIndex</span>]} <span class="co">:</span> <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7968 7955 <span class="i">@NbrMinHydrogenCount</span> = <span class="s">(</span><span class="k">defined</span><span class="s">(</span><span class="i">$NbrsMinHydrogenCountRef</span><span class="s">)</span> && <span class="k">defined</span><span class="s">(</span><span class="i">$NbrsMinHydrogenCountRef</span>->[<span class="i">$AtomIndex</span>]<span class="s">)</span> <span class="s">)</span> ? <span class="i">@</span>{<span class="i">$NbrsMinHydrogenCountRef</span>->[<span class="i">$AtomIndex</span>]} <span class="co">:</span> <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7969 7956
|
|
|
7970 7957 <span class="k">if</span> <span class="s">(</span>!<span class="i">$This</span><span class="i">->_DoesAtomNeighborhoodMatch</span><span class="s">(</span><span class="i">$PathAtom</span><span class="cm">,</span> <span class="i">$AtomSymbol</span><span class="cm">,</span> \<span class="i">@NbrAtomSymbols</span><span class="cm">,</span> \<span class="i">@NbrBondSymbols</span><span class="cm">,</span> <span class="i">$MinHydrogenCount</span><span class="cm">,</span> \<span class="i">@NbrMinHydrogenCount</span><span class="cm">,</span> \<span class="i">@NbrsToExcludeFromMatch</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
7971 7958 <span class="k">next</span> <span class="j">ATOMPATH</span><span class="sc">;</span>
|
|
|
7972 7959 <span class="s">}</span>
|
|
|
7973 7960 <span class="c"># Match path bond symbols...</span>
|
|
|
7974 7961 <span class="k">if</span> <span class="s">(</span><span class="k">defined</span><span class="s">(</span><span class="i">$CentralAtomsBondSymbolsRef</span><span class="s">)</span> && <span class="s">(</span><span class="i">$AtomIndex</span> < <span class="i">$LastAtomIndex</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
7975 7962 <span class="i">$NextAtomSymbol</span> = <span class="i">$CentralAtomsSymbolsRef</span>->[<span class="i">$AtomIndex</span> + <span class="n">1</span>]<span class="sc">;</span>
|
|
|
7976 7963 <span class="i">$BondSymbol</span> = <span class="i">$CentralAtomsBondSymbolsRef</span>->[<span class="i">$AtomIndex</span>]<span class="sc">;</span>
|
|
|
7977 7964 <span class="i">$MatchSpecifiedAtomOrder</span> = <span class="n">1</span><span class="sc">;</span>
|
|
|
7978 7965 <span class="k">if</span> <span class="s">(</span>!<span class="i">$This</span><span class="i">->_DoBondAtomsMatchBondSymbols</span><span class="s">(</span><span class="i">$PathAtom</span><span class="cm">,</span> <span class="i">$NextPathAtom</span><span class="cm">,</span> <span class="i">$AtomSymbol</span><span class="cm">,</span> <span class="i">$NextAtomSymbol</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="cm">,</span> <span class="i">$MatchSpecifiedAtomOrder</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
7979 7966 <span class="k">next</span> <span class="j">ATOMPATH</span><span class="sc">;</span>
|
|
|
7980 7967 <span class="s">}</span>
|
|
|
7981 7968 <span class="s">}</span>
|
|
|
7982 7969 <span class="s">}</span>
|
|
|
7983 7970 <span class="c"># Keep track of the first and last atom ID in the matched path to avoid double counting of paths...</span>
|
|
|
7984 7971 <span class="k">if</span> <span class="s">(</span><span class="k">defined</span><span class="s">(</span><span class="i">$MinKeyCount</span><span class="s">)</span> || !<span class="i">$This</span>->{<span class="w">KeyBits</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
7985 7972 <span class="i">$FirstPathAtomID</span> = <span class="i">$FirstPathAtom</span><span class="i">->GetID</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> <span class="i">$LastPathAtomID</span> = <span class="i">$LastPathAtom</span><span class="i">->GetID</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
7986 7973 <span class="i">$DetectedPathID</span> = <span class="s">(</span><span class="i">$FirstPathAtomID</span> < <span class="i">$LastPathAtomID</span><span class="s">)</span> ? <span class="q">"${FirstPathAtomID}-${LastPathAtomID}"</span> <span class="co">:</span> <span class="q">"${LastPathAtomID}-${FirstPathAtomID}"</span><span class="sc">;</span>
|
|
|
7987 7974 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$AlreadyDetectedPaths</span>{<span class="i">$DetectedPathID</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
7988 7975 <span class="i">$AlreadyDetectedPaths</span>{<span class="i">$DetectedPathID</span>} += <span class="n">1</span><span class="sc">;</span>
|
|
|
7989 7976 <span class="k">next</span> <span class="j">ATOMPATH</span><span class="sc">;</span>
|
|
|
7990 7977 <span class="s">}</span>
|
|
|
7991 7978 <span class="i">$AlreadyDetectedPaths</span>{<span class="i">$DetectedPathID</span>} = <span class="n">1</span><span class="sc">;</span>
|
|
|
7992 7979 <span class="s">}</span>
|
|
|
7993 7980
|
|
|
7994 7981 <span class="i">$KeyValue</span>++<span class="sc">;</span>
|
|
|
7995 7982 <span class="k">if</span> <span class="s">(</span><span class="k">defined</span><span class="s">(</span><span class="i">$MinKeyCount</span><span class="s">)</span> && <span class="i">$KeyValue</span> < <span class="i">$MinKeyCount</span><span class="s">)</span> <span class="s">{</span>
|
|
|
7996 7983 <span class="k">next</span> <span class="j">ATOMPATH</span><span class="sc">;</span>
|
|
|
7997 7984 <span class="s">}</span>
|
|
|
7998 7985 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">KeyBits</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
7999 7986 <span class="i">$KeyValue</span> = <span class="n">1</span><span class="sc">;</span>
|
|
|
8000 7987 <span class="k">last</span> <span class="j">ATOM</span><span class="sc">;</span>
|
|
|
8001 7988 <span class="s">}</span>
|
|
|
8002 7989 <span class="s">}</span>
|
|
|
8003 7990 <span class="s">}</span>
|
|
|
8004 7991 <span class="k">return</span> <span class="i">$KeyValue</span><span class="sc">;</span>
|
|
|
8005 7992 <span class="s">}</span>
|
|
|
8006 7993
|
|
|
8007 7994 <span class="c"># Go over the atoms attached to central atom and match 'em against specified</span>
|
|
|
8008 7995 <span class="c"># neighborhood atom symbol and bond symbols...</span>
|
|
|
8009 7996 <span class="c">#</span>
|
|
|
8010 <a name="_DoesAtomNeighborhoodMatch-"></a>7997 <span class="k">sub </span><span class="m">_DoesAtomNeighborhoodMatch</span> <span class="s">{</span>
|
|
|
8011 7998 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$CentralAtom</span><span class="cm">,</span> <span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">$NbrAtomSymbolsRef</span><span class="cm">,</span> <span class="i">$NbrBondSymbolsRef</span><span class="cm">,</span> <span class="i">$CentralAtomMinHydrogenCount</span><span class="cm">,</span> <span class="i">$NbrAtomMinHydrogenCountRef</span><span class="cm">,</span> <span class="i">$NbrsToExcludeRef</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
8012 7999
|
|
|
8013 8000 <span class="c"># Match central atom first...</span>
|
|
|
8014 8001 <span class="k">if</span> <span class="s">(</span>!<span class="i">$This</span><span class="i">->_DoesAtomMatchesSymbol</span><span class="s">(</span><span class="i">$CentralAtom</span><span class="cm">,</span> <span class="i">$CentralAtomSymbol</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
8015 8002 <span class="k">return</span> <span class="n">0</span><span class="sc">;</span>
|
|
|
8016 8003 <span class="s">}</span>
|
|
|
8017 8004 <span class="k">if</span> <span class="s">(</span><span class="k">defined</span> <span class="i">$CentralAtomMinHydrogenCount</span><span class="s">)</span> <span class="s">{</span>
|
|
|
8018 8005 <span class="k">if</span> <span class="s">(</span>!<span class="i">$This</span><span class="i">->_DoesAtomMinHydrogenCountMatch</span><span class="s">(</span><span class="i">$CentralAtom</span><span class="cm">,</span> <span class="i">$CentralAtomMinHydrogenCount</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
8019 8006 <span class="k">return</span> <span class="n">0</span><span class="sc">;</span>
|
|
|
8020 8007 <span class="s">}</span>
|
|
|
8021 8008 <span class="s">}</span>
|
|
|
8022 8009 <span class="k">if</span> <span class="s">(</span>!<span class="k">defined</span> <span class="i">$NbrAtomSymbolsRef</span><span class="s">)</span> <span class="s">{</span>
|
|
|
8023 8010 <span class="c"># No neighbors to match...</span>
|
|
|
8024 8011 <span class="k">return</span> <span class="n">1</span><span class="sc">;</span>
|
|
|
8025 8012 <span class="s">}</span>
|
|
|
8026 8013
|
|
|
8027 8014 <span class="c"># Match neighbors...</span>
|
|
|
8028 8015 <span class="k">my</span><span class="s">(</span><span class="i">$NbrAtom</span><span class="cm">,</span> <span class="i">$Index</span><span class="cm">,</span> <span class="i">$NbrAtomSymbol</span><span class="cm">,</span> <span class="i">$NbrBondSymbol</span><span class="cm">,</span> <span class="i">$NbrAtomMinHydrogenCount</span><span class="cm">,</span> <span class="i">$NbrAtomMatchCount</span><span class="cm">,</span> <span class="i">$MinNbrAtomMatchCount</span><span class="cm">,</span> <span class="i">$MatchSpecifiedAtomOrder</span><span class="cm">,</span> <span class="i">@CentralAtomNeighbors</span><span class="cm">,</span> <span class="i">%NbrAtomAlreadyMatchedMap</span><span class="s">)</span><span class="sc">;</span>
|
|
|
8029 8016
|
|
|
8030 8017 <span class="i">$MinNbrAtomMatchCount</span> = <span class="i">@$NbrAtomSymbolsRef</span><span class="sc">;</span>
|
|
|
8031 8018 <span class="k">if</span> <span class="s">(</span>!<span class="i">$MinNbrAtomMatchCount</span><span class="s">)</span> <span class="s">{</span>
|
|
|
8032 8019 <span class="c"># No neighbors to match...</span>
|
|
|
8033 8020 <span class="k">return</span> <span class="n">1</span><span class="sc">;</span>
|
|
|
8034 8021 <span class="s">}</span>
|
|
|
8035 8022
|
|
|
8036 8023 <span class="i">$NbrAtomMatchCount</span> = <span class="n">0</span><span class="sc">;</span>
|
|
|
8037 8024
|
|
|
8038 8025 <span class="i">%NbrAtomAlreadyMatchedMap</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
8039 8026 <span class="i">$MatchSpecifiedAtomOrder</span> = <span class="n">1</span><span class="sc">;</span>
|
|
|
8040 8027
|
|
|
8041 8028 <span class="i">@CentralAtomNeighbors</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
8042 8029 <span class="k">if</span> <span class="s">(</span><span class="k">defined</span><span class="s">(</span><span class="i">$NbrsToExcludeRef</span><span class="s">)</span> && <span class="i">@</span>{<span class="i">$NbrsToExcludeRef</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
8043 8030 <span class="k">push</span> <span class="i">@CentralAtomNeighbors</span><span class="cm">,</span> <span class="i">$CentralAtom</span><span class="i">->GetNeighbors</span><span class="s">(</span><span class="i">@</span>{<span class="i">$NbrsToExcludeRef</span>}<span class="s">)</span><span class="sc">;</span>
|
|
|
8044 8031 <span class="s">}</span>
|
|
|
8045 8032 <span class="k">else</span> <span class="s">{</span>
|
|
|
8046 8033 <span class="k">push</span> <span class="i">@CentralAtomNeighbors</span><span class="cm">,</span> <span class="i">$CentralAtom</span><span class="i">->GetNeighbors</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
8047 8034 <span class="s">}</span>
|
|
|
8048 8035
|
|
|
8049 8036 <span class="j">NBRATOM:</span> <span class="k">for</span> <span class="i">$NbrAtom</span> <span class="s">(</span><span class="i">@CentralAtomNeighbors</span><span class="s">)</span> <span class="s">{</span>
|
|
|
8050 8037 <span class="j">NBRATOMSYMBOL:</span> <span class="k">for</span> <span class="i">$Index</span> <span class="s">(</span><span class="n">0</span> .. <span class="s">(</span><span class="i">$MinNbrAtomMatchCount</span> - <span class="n">1</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
8051 8038 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$NbrAtomAlreadyMatchedMap</span>{<span class="i">$Index</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
8052 8039 <span class="k">next</span> <span class="j">NBRATOMSYMBOL</span><span class="sc">;</span>
|
|
|
8053 8040 <span class="s">}</span>
|
|
|
8054 8041 <span class="i">$NbrAtomSymbol</span> = <span class="i">$NbrAtomSymbolsRef</span>->[<span class="i">$Index</span>]<span class="sc">;</span>
|
|
|
8055 8042 <span class="i">$NbrBondSymbol</span> = <span class="i">$NbrBondSymbolsRef</span>->[<span class="i">$Index</span>]<span class="sc">;</span>
|
|
|
8056 8043 <span class="k">if</span> <span class="s">(</span>!<span class="i">$This</span><span class="i">->_DoBondAtomsMatchBondSymbols</span><span class="s">(</span><span class="i">$CentralAtom</span><span class="cm">,</span> <span class="i">$NbrAtom</span><span class="cm">,</span> <span class="i">$CentralAtomSymbol</span><span class="cm">,</span> <span class="i">$NbrAtomSymbol</span><span class="cm">,</span> <span class="i">$NbrBondSymbol</span><span class="cm">,</span> <span class="i">$MatchSpecifiedAtomOrder</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
8057 8044 <span class="k">next</span> <span class="j">NBRATOMSYMBOL</span><span class="sc">;</span>
|
|
|
8058 8045 <span class="s">}</span>
|
|
|
8059 8046
|
|
|
8060 8047 <span class="k">if</span> <span class="s">(</span><span class="k">defined</span><span class="s">(</span><span class="i">$NbrAtomMinHydrogenCountRef</span><span class="s">)</span> && <span class="i">$NbrAtomMinHydrogenCountRef</span>->[<span class="i">$Index</span>]<span class="s">)</span> <span class="s">{</span>
|
|
|
8061 8048 <span class="i">$NbrAtomMinHydrogenCount</span> = <span class="i">$NbrAtomMinHydrogenCountRef</span>->[<span class="i">$Index</span>]<span class="sc">;</span>
|
|
|
8062 8049 <span class="k">if</span> <span class="s">(</span>!<span class="i">$This</span><span class="i">->_DoesAtomMinHydrogenCountMatch</span><span class="s">(</span><span class="i">$NbrAtom</span><span class="cm">,</span> <span class="i">$NbrAtomMinHydrogenCount</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
8063 8050 <span class="k">next</span> <span class="j">NBRATOMSYMBOL</span><span class="sc">;</span>
|
|
|
8064 8051 <span class="s">}</span>
|
|
|
8065 8052 <span class="s">}</span>
|
|
|
8066 8053 <span class="i">$NbrAtomAlreadyMatchedMap</span>{<span class="i">$Index</span>} = <span class="i">$Index</span><span class="sc">;</span>
|
|
|
8067 8054 <span class="i">$NbrAtomMatchCount</span>++<span class="sc">;</span>
|
|
|
8068 8055
|
|
|
8069 8056 <span class="k">if</span> <span class="s">(</span><span class="i">$NbrAtomMatchCount</span> == <span class="i">$MinNbrAtomMatchCount</span><span class="s">)</span> <span class="s">{</span>
|
|
|
8070 8057 <span class="k">last</span> <span class="j">NBRATOM</span><span class="sc">;</span>
|
|
|
8071 8058 <span class="s">}</span>
|
|
|
8072 8059 <span class="k">next</span> <span class="j">NBRATOM</span><span class="sc">;</span>
|
|
|
8073 8060 <span class="s">}</span>
|
|
|
8074 8061 <span class="s">}</span>
|
|
|
8075 8062
|
|
|
8076 8063 <span class="k">return</span> <span class="s">(</span><span class="i">$NbrAtomMatchCount</span> == <span class="i">$MinNbrAtomMatchCount</span><span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span>
|
|
|
8077 8064 <span class="s">}</span>
|
|
|
8078 8065
|
|
|
8079 8066 <span class="c"># Checks whether bond atoms match bond symbols...</span>
|
|
|
8080 8067 <span class="c">#</span>
|
|
|
8081 <a name="_DoBondAtomsMatchBondSymbols-"></a>8068 <span class="k">sub </span><span class="m">_DoBondAtomsMatchBondSymbols</span> <span class="s">{</span>
|
|
|
8082 8069 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$Atom1</span><span class="cm">,</span> <span class="i">$Atom2</span><span class="cm">,</span> <span class="i">$AtomSymbol1</span><span class="cm">,</span> <span class="i">$AtomSymbol2</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="cm">,</span> <span class="i">$MatchSpecifiedAtomOrder</span><span class="cm">,</span> <span class="i">$Atom1MinHydrogenCount</span><span class="cm">,</span> <span class="i">$Atom2MinHydrogenCount</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
8083 8070 <span class="k">my</span><span class="s">(</span><span class="i">$Status</span><span class="cm">,</span> <span class="i">$ReverseMinHydrogenCountMatch</span><span class="s">)</span><span class="sc">;</span>
|
|
|
8084 8071
|
|
|
8085 8072 <span class="i">$ReverseMinHydrogenCountMatch</span> = <span class="n">0</span><span class="sc">;</span>
|
|
|
8086 8073
|
|
|
8087 8074 <span class="k">if</span> <span class="s">(</span><span class="k">defined</span><span class="s">(</span><span class="i">$MatchSpecifiedAtomOrder</span><span class="s">)</span> && <span class="i">$MatchSpecifiedAtomOrder</span><span class="s">)</span> <span class="s">{</span>
|
|
|
8088 8075 <span class="k">if</span> <span class="s">(</span>!<span class="s">(</span><span class="i">$This</span><span class="i">->_DoesAtomMatchesSymbol</span><span class="s">(</span><span class="i">$Atom1</span><span class="cm">,</span> <span class="i">$AtomSymbol1</span><span class="s">)</span> && <span class="i">$This</span><span class="i">->_DoesAtomMatchesSymbol</span><span class="s">(</span><span class="i">$Atom2</span><span class="cm">,</span> <span class="i">$AtomSymbol2</span><span class="s">)</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
8089 8076 <span class="k">return</span> <span class="n">0</span><span class="sc">;</span>
|
|
|
8090 8077 <span class="s">}</span>
|
|
|
8091 8078 <span class="s">}</span>
|
|
|
8092 8079 <span class="k">else</span> <span class="s">{</span>
|
|
|
8093 8080 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span><span class="i">->_DoesAtomMatchesSymbol</span><span class="s">(</span><span class="i">$Atom1</span><span class="cm">,</span> <span class="i">$AtomSymbol1</span><span class="s">)</span> && <span class="i">$This</span><span class="i">->_DoesAtomMatchesSymbol</span><span class="s">(</span><span class="i">$Atom2</span><span class="cm">,</span> <span class="i">$AtomSymbol2</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
8094 8081 <span class="i">$ReverseMinHydrogenCountMatch</span> = <span class="n">0</span><span class="sc">;</span>
|
|
|
8095 8082 <span class="s">}</span>
|
|
|
8096 8083 <span class="k">elsif</span> <span class="s">(</span><span class="i">$This</span><span class="i">->_DoesAtomMatchesSymbol</span><span class="s">(</span><span class="i">$Atom1</span><span class="cm">,</span> <span class="i">$AtomSymbol2</span><span class="s">)</span> && <span class="i">$This</span><span class="i">->_DoesAtomMatchesSymbol</span><span class="s">(</span><span class="i">$Atom2</span><span class="cm">,</span> <span class="i">$AtomSymbol1</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
8097 8084 <span class="i">$ReverseMinHydrogenCountMatch</span> = <span class="n">1</span><span class="sc">;</span>
|
|
|
8098 8085 <span class="s">}</span>
|
|
|
8099 8086 <span class="k">else</span> <span class="s">{</span>
|
|
|
8100 8087 <span class="k">return</span> <span class="n">0</span><span class="sc">;</span>
|
|
|
8101 8088 <span class="s">}</span>
|
|
|
8102 8089 <span class="s">}</span>
|
|
|
8103 8090
|
|
|
8104 8091 <span class="c"># Match any hydrogen count...</span>
|
|
|
8105 8092 <span class="k">if</span> <span class="s">(</span><span class="k">defined</span><span class="s">(</span><span class="i">$Atom1MinHydrogenCount</span><span class="s">)</span> || <span class="k">defined</span><span class="s">(</span><span class="i">$Atom2MinHydrogenCount</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
8106 8093 <span class="k">my</span><span class="s">(</span><span class="i">$MinHydrogenCountMatchAtom1</span><span class="cm">,</span> <span class="i">$MinHydrogenCountMatchAtom2</span><span class="s">)</span><span class="sc">;</span>
|
|
|
8107 8094
|
|
|
8108 8095 <span class="s">(</span><span class="i">$MinHydrogenCountMatchAtom1</span><span class="cm">,</span> <span class="i">$MinHydrogenCountMatchAtom2</span><span class="s">)</span> = <span class="i">$ReverseMinHydrogenCountMatch</span> ? <span class="s">(</span><span class="i">$Atom2</span><span class="cm">,</span> <span class="i">$Atom1</span><span class="s">)</span> <span class="co">:</span> <span class="s">(</span><span class="i">$Atom1</span><span class="cm">,</span> <span class="i">$Atom2</span><span class="s">)</span><span class="sc">;</span>
|
|
|
8109 8096 <span class="k">if</span> <span class="s">(</span><span class="k">defined</span> <span class="i">$Atom1MinHydrogenCount</span> <span class="s">)</span> <span class="s">{</span>
|
|
|
8110 8097 <span class="k">if</span> <span class="s">(</span>!<span class="i">$This</span><span class="i">->_DoesAtomMinHydrogenCountMatch</span><span class="s">(</span><span class="i">$MinHydrogenCountMatchAtom1</span><span class="cm">,</span> <span class="i">$Atom1MinHydrogenCount</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
8111 8098 <span class="k">return</span> <span class="n">0</span><span class="sc">;</span>
|
|
|
8112 8099 <span class="s">}</span>
|
|
|
8113 8100 <span class="s">}</span>
|
|
|
8114 8101 <span class="k">if</span> <span class="s">(</span><span class="k">defined</span> <span class="i">$Atom2MinHydrogenCount</span> <span class="s">)</span> <span class="s">{</span>
|
|
|
8115 8102 <span class="k">if</span> <span class="s">(</span>!<span class="i">$This</span><span class="i">->_DoesAtomMinHydrogenCountMatch</span><span class="s">(</span><span class="i">$MinHydrogenCountMatchAtom2</span><span class="cm">,</span> <span class="i">$Atom2MinHydrogenCount</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
8116 8103 <span class="k">return</span> <span class="n">0</span><span class="sc">;</span>
|
|
|
8117 8104 <span class="s">}</span>
|
|
|
8118 8105 <span class="s">}</span>
|
|
|
8119 8106 <span class="s">}</span>
|
|
|
8120 8107
|
|
|
8121 8108 <span class="k">if</span> <span class="s">(</span><span class="k">defined</span><span class="s">(</span><span class="i">$BondSymbol</span><span class="s">)</span> && <span class="i">$BondSymbol</span><span class="s">)</span> <span class="s">{</span>
|
|
|
8122 8109 <span class="k">my</span><span class="s">(</span><span class="i">$Bond</span><span class="s">)</span><span class="sc">;</span>
|
|
|
8123 8110 <span class="i">$Bond</span> = <span class="i">$Atom1</span><span class="i">->GetBondToAtom</span><span class="s">(</span><span class="i">$Atom2</span><span class="s">)</span><span class="sc">;</span>
|
|
|
8124 8111 <span class="k">if</span> <span class="s">(</span>!<span class="i">$This</span><span class="i">->_DoesBondMatchesSymbol</span><span class="s">(</span><span class="i">$Bond</span><span class="cm">,</span> <span class="i">$BondSymbol</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
8125 8112 <span class="k">return</span> <span class="n">0</span><span class="sc">;</span>
|
|
|
8126 8113 <span class="s">}</span>
|
|
|
8127 8114 <span class="s">}</span>
|
|
|
8128 8115 <span class="k">return</span> <span class="n">1</span><span class="sc">;</span>
|
|
|
8129 8116 <span class="s">}</span>
|
|
|
8130 8117
|
|
|
8131 8118 <span class="c"># Match both implicit and explicit hydrogens on central atom...</span>
|
|
|
8132 <a name="_DoesAtomMinHydrogenCountMatch-"></a>8119 <span class="k">sub </span><span class="m">_DoesAtomMinHydrogenCountMatch</span> <span class="s">{</span>
|
|
|
8133 8120 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$Atom</span><span class="cm">,</span> <span class="i">$MinHydrogenCount</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
8134 8121
|
|
|
8135 8122 <span class="k">if</span> <span class="s">(</span>!<span class="s">(</span><span class="k">defined</span><span class="s">(</span><span class="i">$MinHydrogenCount</span><span class="s">)</span> && <span class="i">$MinHydrogenCount</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
8136 8123 <span class="k">return</span> <span class="n">0</span><span class="sc">;</span>
|
|
|
8137 8124 <span class="s">}</span>
|
|
|
8138 8125 <span class="k">return</span> <span class="s">(</span><span class="i">$Atom</span><span class="i">->GetNumOfHydrogens</span><span class="s">(</span><span class="s">)</span> < <span class="i">$MinHydrogenCount</span><span class="s">)</span> ? <span class="n">0</span> <span class="co">:</span> <span class="n">1</span><span class="sc">;</span>
|
|
|
8139 8126 <span class="s">}</span>
|
|
|
8140 8127
|
|
|
8141 8128 <span class="c"># Checks whether atom matches supported symbol...</span>
|
|
|
8142 8129 <span class="c">#</span>
|
|
|
8143 <a name="_DoesAtomMatchesSymbol-"></a>8130 <span class="k">sub </span><span class="m">_DoesAtomMatchesSymbol</span> <span class="s">{</span>
|
|
|
8144 8131 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$Atom</span><span class="cm">,</span> <span class="i">$Symbol</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
8145 8132 <span class="k">my</span><span class="s">(</span><span class="i">$Status</span><span class="s">)</span><span class="sc">;</span>
|
|
|
8146 8133
|
|
|
8147 8134 <span class="i">$Status</span> = <span class="n">0</span><span class="sc">;</span>
|
|
|
8148 8135 <span class="j">SYMBOL:</span> <span class="s">{</span>
|
|
|
8149 8136 <span class="k">if</span> <span class="s">(</span><span class="i">$Symbol</span> =~ <span class="q">/^Q$/i</span><span class="s">)</span> <span class="s">{</span> <span class="i">$Status</span> = <span class="i">$This</span><span class="i">->_IsHeteroAtom</span><span class="s">(</span><span class="i">$Atom</span><span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SYMBOL</span><span class="sc">;</span> <span class="s">}</span>
|
|
|
8150 8137 <span class="k">if</span> <span class="s">(</span><span class="i">$Symbol</span> =~ <span class="q">/^X$/i</span><span class="s">)</span> <span class="s">{</span> <span class="i">$Status</span> = <span class="i">$This</span><span class="i">->_IsHalogenAtom</span><span class="s">(</span><span class="i">$Atom</span><span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SYMBOL</span><span class="sc">;</span> <span class="s">}</span>
|
|
|
8151 8138 <span class="k">if</span> <span class="s">(</span><span class="i">$Symbol</span> =~ <span class="q">/^Z$/i</span><span class="s">)</span> <span class="s">{</span> <span class="i">$Status</span> = <span class="i">$This</span><span class="i">->_IsOtherAtom</span><span class="s">(</span><span class="i">$Atom</span><span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SYMBOL</span><span class="sc">;</span> <span class="s">}</span>
|
|
|
8152 8139 <span class="k">if</span> <span class="s">(</span><span class="i">$Symbol</span> =~ <span class="q">/^A$/i</span><span class="s">)</span> <span class="s">{</span> <span class="i">$Status</span> = <span class="i">$This</span><span class="i">->_IsAtom</span><span class="s">(</span><span class="i">$Atom</span><span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SYMBOL</span><span class="sc">;</span> <span class="s">}</span>
|
|
|
8153 8140 <span class="i">$Status</span> = <span class="s">(</span><span class="i">$Atom</span><span class="i">->GetAtomSymbol</span><span class="s">(</span><span class="s">)</span> =~ <span class="q">/^$Symbol$/i</span><span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span>
|
|
|
8154 8141 <span class="s">}</span>
|
|
|
8155 8142 <span class="k">return</span> <span class="i">$Status</span><span class="sc">;</span>
|
|
|
8156 8143 <span class="s">}</span>
|
|
|
8157 8144
|
|
|
8158 8145 <span class="c"># Checks whether bond matches supported symbol...</span>
|
|
|
8159 8146 <span class="c">#</span>
|
|
|
8160 <a name="_DoesBondMatchesSymbol-"></a>8147 <span class="k">sub </span><span class="m">_DoesBondMatchesSymbol</span> <span class="s">{</span>
|
|
|
8161 8148 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$Bond</span><span class="cm">,</span> <span class="i">$Symbol</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
8162 8149 <span class="k">my</span><span class="s">(</span><span class="i">$Status</span><span class="cm">,</span> <span class="i">$BondOrder</span><span class="s">)</span><span class="sc">;</span>
|
|
|
8163 8150
|
|
|
8164 8151 <span class="i">$Status</span> = <span class="n">0</span><span class="sc">;</span>
|
|
|
8165 8152 <span class="j">SYMBOL:</span> <span class="s">{</span>
|
|
|
8166 8153 <span class="k">if</span> <span class="s">(</span><span class="i">$Symbol</span> =~ <span class="q">/^(1|-)$/i</span><span class="s">)</span> <span class="s">{</span> <span class="i">$Status</span> = <span class="i">$Bond</span><span class="i">->IsSingle</span><span class="s">(</span><span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SYMBOL</span><span class="sc">;</span> <span class="s">}</span>
|
|
|
8167 8154 <span class="k">if</span> <span class="s">(</span><span class="i">$Symbol</span> =~ <span class="q">/^(2|=)$/i</span><span class="s">)</span> <span class="s">{</span> <span class="i">$Status</span> = <span class="i">$Bond</span><span class="i">->IsDouble</span><span class="s">(</span><span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SYMBOL</span><span class="sc">;</span> <span class="s">}</span>
|
|
|
8168 8155 <span class="k">if</span> <span class="s">(</span><span class="i">$Symbol</span> =~ <span class="q">/^(3|#|T)$/i</span><span class="s">)</span> <span class="s">{</span> <span class="i">$Status</span> = <span class="i">$Bond</span><span class="i">->IsTriple</span><span class="s">(</span><span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SYMBOL</span><span class="sc">;</span> <span class="s">}</span>
|
|
|
8169 8156 <span class="k">if</span> <span class="s">(</span><span class="i">$Symbol</span> =~ <span class="q">/^(1.5|%)$/i</span><span class="s">)</span> <span class="s">{</span> <span class="i">$Status</span> = <span class="i">$Bond</span><span class="i">->IsAromatic</span><span class="s">(</span><span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SYMBOL</span><span class="sc">;</span> <span class="s">}</span>
|
|
|
8170 8157
|
|
|
8171 8158 <span class="k">if</span> <span class="s">(</span><span class="i">$Symbol</span> =~ <span class="q">/^\~$/i</span><span class="s">)</span> <span class="s">{</span> <span class="i">$Status</span> = <span class="s">(</span><span class="i">$Bond</span><span class="i">->IsSingle</span><span class="s">(</span><span class="s">)</span> || <span class="i">$Bond</span><span class="i">->IsDouble</span><span class="s">(</span><span class="s">)</span><span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SYMBOL</span><span class="sc">;</span> <span class="s">}</span>
|
|
|
8172 8159
|
|
|
8173 8160 <span class="k">if</span> <span class="s">(</span><span class="i">$Symbol</span> =~ <span class="q">/^\$$/i</span><span class="s">)</span> <span class="s">{</span> <span class="i">$Status</span> = <span class="i">$Bond</span><span class="i">->IsInRing</span><span class="s">(</span><span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SYMBOL</span><span class="sc">;</span> <span class="s">}</span>
|
|
|
8174 8161 <span class="k">if</span> <span class="s">(</span><span class="i">$Symbol</span> =~ <span class="q">/^\!$/i</span><span class="s">)</span> <span class="s">{</span> <span class="i">$Status</span> = <span class="i">$Bond</span><span class="i">->IsInRing</span><span class="s">(</span><span class="s">)</span> ? <span class="n">0</span> <span class="co">:</span> <span class="n">1</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SYMBOL</span><span class="sc">;</span> <span class="s">}</span>
|
|
|
8175 8162
|
|
|
8176 8163 <span class="k">if</span> <span class="s">(</span><span class="i">$Symbol</span> =~ <span class="q">/^(\$-)$/i</span><span class="s">)</span> <span class="s">{</span> <span class="i">$Status</span> = <span class="s">(</span><span class="i">$Bond</span><span class="i">->IsInRing</span><span class="s">(</span><span class="s">)</span> && <span class="i">$Bond</span><span class="i">->IsSingle</span><span class="s">(</span><span class="s">)</span><span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SYMBOL</span><span class="sc">;</span> <span class="s">}</span>
|
|
|
8177 8164 <span class="k">if</span> <span class="s">(</span><span class="i">$Symbol</span> =~ <span class="q">/^(\$=)$/i</span><span class="s">)</span> <span class="s">{</span> <span class="i">$Status</span> = <span class="s">(</span><span class="i">$Bond</span><span class="i">->IsInRing</span><span class="s">(</span><span class="s">)</span> && <span class="i">$Bond</span><span class="i">->IsDouble</span><span class="s">(</span><span class="s">)</span><span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SYMBOL</span><span class="sc">;</span> <span class="s">}</span>
|
|
|
8178 8165 <span class="k">if</span> <span class="s">(</span><span class="i">$Symbol</span> =~ <span class="q">/^(\$#|\$T)$/i</span><span class="s">)</span> <span class="s">{</span> <span class="i">$Status</span> = <span class="s">(</span><span class="i">$Bond</span><span class="i">->IsInRing</span><span class="s">(</span><span class="s">)</span> && <span class="i">$Bond</span><span class="i">->IsTriple</span><span class="s">(</span><span class="s">)</span><span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SYMBOL</span><span class="sc">;</span> <span class="s">}</span>
|
|
|
8179 8166
|
|
|
8180 8167 <span class="k">if</span> <span class="s">(</span><span class="i">$Symbol</span> =~ <span class="q">/^(not%)$/i</span><span class="s">)</span> <span class="s">{</span> <span class="i">$Status</span> = <span class="i">$Bond</span><span class="i">->IsAromatic</span><span class="s">(</span><span class="s">)</span> ? <span class="n">0</span> <span class="co">:</span> <span class="n">1</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SYMBOL</span><span class="sc">;</span> <span class="s">}</span>
|
|
|
8181 8168 <span class="k">if</span> <span class="s">(</span><span class="i">$Symbol</span> =~ <span class="q">/^(not%not-)$/i</span><span class="s">)</span> <span class="s">{</span> <span class="i">$Status</span> = <span class="i">$Bond</span><span class="i">->IsAromatic</span><span class="s">(</span><span class="s">)</span> ? <span class="n">0</span> <span class="co">:</span> <span class="s">(</span><span class="i">$Bond</span><span class="i">->IsSingle</span><span class="s">(</span><span class="s">)</span> ? <span class="n">0</span> <span class="co">:</span> <span class="n">1</span><span class="s">)</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SYMBOL</span><span class="sc">;</span> <span class="s">}</span>
|
|
|
8182 8169 <span class="k">if</span> <span class="s">(</span><span class="i">$Symbol</span> =~ <span class="q">/^(not%not=)$/i</span><span class="s">)</span> <span class="s">{</span> <span class="i">$Status</span> = <span class="i">$Bond</span><span class="i">->IsAromatic</span><span class="s">(</span><span class="s">)</span> ? <span class="n">0</span> <span class="co">:</span> <span class="s">(</span><span class="i">$Bond</span><span class="i">->IsDouble</span><span class="s">(</span><span class="s">)</span> ? <span class="n">0</span> <span class="co">:</span> <span class="n">1</span><span class="s">)</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SYMBOL</span><span class="sc">;</span> <span class="s">}</span>
|
|
|
8183 8170
|
|
|
8184 8171 <span class="i">$Status</span> = <span class="n">0</span><span class="sc">;</span>
|
|
|
8185 8172 <span class="s">}</span>
|
|
|
8186 8173 <span class="k">return</span> <span class="i">$Status</span><span class="sc">;</span>
|
|
|
8187 8174 <span class="s">}</span>
|
|
|
8188 8175
|
|
|
8189 8176 <span class="c"># Cache appropriate molecule data...</span>
|
|
|
8190 8177 <span class="c">#</span>
|
|
|
8191 <a name="_SetupMoleculeDataCache-"></a>8178 <span class="k">sub </span><span class="m">_SetupMoleculeDataCache</span> <span class="s">{</span>
|
|
|
8192 8179 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
8193 8180
|
|
|
8194 8181 <span class="i">@</span>{<span class="i">$This</span>->{<span class="w">Atoms</span>}} = <span class="i">$This</span><span class="i">->GetMolecule</span><span class="s">(</span><span class="s">)</span><span class="i">->GetAtoms</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
8195 8182 <span class="i">@</span>{<span class="i">$This</span>->{<span class="w">Bonds</span>}} = <span class="i">$This</span><span class="i">->GetMolecule</span><span class="s">(</span><span class="s">)</span><span class="i">->GetBonds</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
8196 8183
|
|
|
8197 8184 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
|
|
|
8198 8185 <span class="s">}</span>
|
|
|
8199 8186
|
|
|
8200 8187 <span class="c"># Clear cached molecule data...</span>
|
|
|
8201 8188 <span class="c">#</span>
|
|
|
8202 <a name="_ClearMoleculeDataCache-"></a>8189 <span class="k">sub </span><span class="m">_ClearMoleculeDataCache</span> <span class="s">{</span>
|
|
|
8203 8190 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
8204 8191
|
|
|
8205 8192 <span class="i">@</span>{<span class="i">$This</span>->{<span class="w">Atoms</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
8206 8193 <span class="i">@</span>{<span class="i">$This</span>->{<span class="w">Bonds</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
8207 8194
|
|
|
8208 8195 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
|
|
|
8209 8196 <span class="s">}</span>
|
|
|
8210 8197
|
|
|
8211 8198 <span class="c"># Return a string containg data for MACCSKeys object...</span>
|
|
|
8212 <a name="StringifyMACCSKeys-"></a>8199 <span class="k">sub </span><span class="m">StringifyMACCSKeys</span> <span class="s">{</span>
|
|
|
8213 8200 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
8214 8201 <span class="k">my</span><span class="s">(</span><span class="i">$MACCSKeysString</span><span class="s">)</span><span class="sc">;</span>
|
|
|
8215 8202
|
|
|
8216 8203 <span class="c"># Type of Keys...</span>
|
|
|
8217 8204 <span class="i">$MACCSKeysString</span> = <span class="q">"Type: $This->{Type}; Size: $This->{Size}"</span><span class="sc">;</span>
|
|
|
8218 8205
|
|
|
8219 8206 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">Type</span>} =~ <span class="q">/^MACCSKeyBits$/i</span><span class="s">)</span> <span class="s">{</span>
|
|
|
8220 8207 <span class="i">$MACCSKeysString</span> .= <span class="q">"; FingerprintsBitVector: < $This->{FingerprintsBitVector} >"</span><span class="sc">;</span>
|
|
|
8221 8208 <span class="s">}</span>
|
|
|
8222 8209 <span class="k">elsif</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">Type</span>} =~ <span class="q">/^MACCSKeyCount$/i</span><span class="s">)</span> <span class="s">{</span>
|
|
|
8223 8210 <span class="i">$MACCSKeysString</span> .= <span class="q">"; FingerprintsVector: < $This->{FingerprintsVector} >"</span><span class="sc">;</span>
|
|
|
8224 8211 <span class="s">}</span>
|
|
|
8225 8212
|
|
|
8226 8213 <span class="k">return</span> <span class="i">$MACCSKeysString</span><span class="sc">;</span>
|
|
|
8227 8214 <span class="s">}</span>
|
|
|
8228 8215
|
|
|
8229 <a name="EOF-"></a></pre>
|
|
|
8230 <p> </p>
|
|
|
8231 <br />
|
|
|
8232 <center>
|
|
|
8233 <img src="../../../images/h2o2.png">
|
|
|
8234 </center>
|
|
|
8235 </body>
|
|
|
8236 </html>
|
