Mercurial > repos > deepakjadmin > mayatool3_test3
comparison mayachemtools/docs/modules/html/code/MACCSKeys.html @ 0:73ae111cf86f draft
Uploaded
| author | deepakjadmin |
|---|---|
| date | Wed, 20 Jan 2016 11:55:01 -0500 |
| parents | |
| children |
comparison
equal
deleted
inserted
replaced
| -1:000000000000 | 0:73ae111cf86f |
|---|---|
| 1 <html> | |
| 2 <head> | |
| 3 <title>MayaChemTools:Code:Fingerprints::MACCSKeys.pm</title> | |
| 4 <meta http-equiv="content-type" content="text/html;charset=utf-8"> | |
| 5 <link rel="stylesheet" type="text/css" href="../../../css/MayaChemToolsCode.css"> | |
| 6 </head> | |
| 7 <body leftmargin="20" rightmargin="20" topmargin="10" bottommargin="10"> | |
| 8 <br/> | |
| 9 <center> | |
| 10 <a href="http://www.mayachemtools.org" title="MayaChemTools Home"><img src="../../../images/MayaChemToolsLogo.gif" border="0" alt="MayaChemTools"></a> | |
| 11 </center> | |
| 12 <br/> | |
| 13 <pre> | |
| 14 <a name="package-Fingerprints::MACCSKeys-"></a> 1 <span class="k">package </span><span class="i">Fingerprints::MACCSKeys</span><span class="sc">;</span> | |
| 15 2 <span class="c">#</span> | |
| 16 3 <span class="c"># $RCSfile: MACCSKeys.pm,v $</span> | |
| 17 4 <span class="c"># $Date: 2015/02/28 20:48:54 $</span> | |
| 18 5 <span class="c"># $Revision: 1.33 $</span> | |
| 19 6 <span class="c">#</span> | |
| 20 7 <span class="c"># Author: Manish Sud <msud@san.rr.com></span> | |
| 21 8 <span class="c">#</span> | |
| 22 9 <span class="c"># Copyright (C) 2015 Manish Sud. All rights reserved.</span> | |
| 23 10 <span class="c">#</span> | |
| 24 11 <span class="c"># This file is part of MayaChemTools.</span> | |
| 25 12 <span class="c">#</span> | |
| 26 13 <span class="c"># MayaChemTools is free software; you can redistribute it and/or modify it under</span> | |
| 27 14 <span class="c"># the terms of the GNU Lesser General Public License as published by the Free</span> | |
| 28 15 <span class="c"># Software Foundation; either version 3 of the License, or (at your option) any</span> | |
| 29 16 <span class="c"># later version.</span> | |
| 30 17 <span class="c">#</span> | |
| 31 18 <span class="c"># MayaChemTools is distributed in the hope that it will be useful, but without</span> | |
| 32 19 <span class="c"># any warranty; without even the implied warranty of merchantability of fitness</span> | |
| 33 20 <span class="c"># for a particular purpose. See the GNU Lesser General Public License for more</span> | |
| 34 21 <span class="c"># details.</span> | |
| 35 22 <span class="c">#</span> | |
| 36 23 <span class="c"># You should have received a copy of the GNU Lesser General Public License</span> | |
| 37 24 <span class="c"># along with MayaChemTools; if not, see <http://www.gnu.org/licenses/> or</span> | |
| 38 25 <span class="c"># write to the Free Software Foundation Inc., 59 Temple Place, Suite 330,</span> | |
| 39 26 <span class="c"># Boston, MA, 02111-1307, USA.</span> | |
| 40 27 <span class="c">#</span> | |
| 41 28 | |
| 42 29 <span class="k">use</span> <span class="w">strict</span><span class="sc">;</span> | |
| 43 30 <span class="k">use</span> <span class="w">Carp</span><span class="sc">;</span> | |
| 44 31 <span class="k">use</span> <span class="w">Exporter</span><span class="sc">;</span> | |
| 45 32 <span class="k">use</span> <span class="w">Fingerprints::Fingerprints</span><span class="sc">;</span> | |
| 46 33 <span class="k">use</span> <span class="w">TextUtil</span> <span class="s">(</span><span class="s">)</span><span class="sc">;</span> | |
| 47 34 <span class="k">use</span> <span class="w">Molecule</span><span class="sc">;</span> | |
| 48 35 <span class="k">use</span> <span class="w">PeriodicTable</span><span class="sc">;</span> | |
| 49 36 | |
| 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> | |
| 51 38 | |
| 52 39 <span class="i">@ISA</span> = <span class="q">qw(Fingerprints::Fingerprints Exporter)</span><span class="sc">;</span> | |
| 53 40 <span class="i">@EXPORT</span> = <span class="q">qw()</span><span class="sc">;</span> | |
| 54 41 <span class="i">@EXPORT_OK</span> = <span class="q">qw()</span><span class="sc">;</span> | |
| 55 42 | |
| 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> | |
| 57 44 | |
| 58 45 <span class="c"># Setup class variables...</span> | |
| 59 46 <span class="k">my</span><span class="s">(</span><span class="i">$ClassName</span><span class="s">)</span><span class="sc">;</span> | |
| 60 47 <span class="i">_InitializeClass</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> | |
| 61 48 | |
| 62 49 <span class="c"># Overload Perl functions...</span> | |
| 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> | |
| 64 51 | |
| 65 52 <span class="c"># Class constructor...</span> | |
| 66 <a name="new-"></a> 53 <span class="k">sub </span><span class="m">new</span> <span class="s">{</span> | |
| 67 54 <span class="k">my</span><span class="s">(</span><span class="i">$Class</span><span class="cm">,</span> <span class="i">%NamesAndValues</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> | |
| 68 55 | |
| 69 56 <span class="c"># Initialize object...</span> | |
| 70 57 <span class="k">my</span> <span class="i">$This</span> = <span class="i">$Class</span><span class="i">->SUPER::new</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> | |
| 71 58 <span class="k">bless</span> <span class="i">$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> | |
| 72 59 <span class="i">$This</span><span class="i">->_InitializeMACCSKeys</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> | |
| 73 60 | |
| 74 61 <span class="i">$This</span><span class="i">->_InitializeMACCSKeysProperties</span><span class="s">(</span><span class="i">%NamesAndValues</span><span class="s">)</span><span class="sc">;</span> | |
| 75 62 | |
| 76 63 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span> | |
| 77 64 <span class="s">}</span> | |
| 78 65 | |
| 79 66 <span class="c"># Initialize object data...</span> | |
| 80 67 <span class="c">#</span> | |
| 81 <a name="_InitializeMACCSKeys-"></a> 68 <span class="k">sub </span><span class="m">_InitializeMACCSKeys</span> <span class="s">{</span> | |
| 82 69 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> | |
| 83 70 | |
| 84 71 <span class="c"># Type of fingerprint to generate:</span> | |
| 85 72 <span class="c">#</span> | |
| 86 73 <span class="c"># MACCSKeyBits - A bit vector indicating presence/absence of keys</span> | |
| 87 74 <span class="c"># MACCSKeyCount - A vector containing count of keys</span> | |
| 88 75 <span class="c">#</span> | |
| 89 76 <span class="i">$This</span>->{<span class="w">Type</span>} = <span class="q">''</span><span class="sc">;</span> | |
| 90 77 <span class="i">$This</span>->{<span class="w">KeyBits</span>} = <span class="q">''</span><span class="sc">;</span> | |
| 91 78 | |
| 92 79 <span class="c"># Size of key set: 166 or 322...</span> | |
| 93 80 <span class="i">$This</span>->{<span class="w">Size</span>} = <span class="q">''</span><span class="sc">;</span> | |
| 94 81 <span class="s">}</span> | |
| 95 82 | |
| 96 83 <span class="c"># Initialize class ...</span> | |
| 97 <a name="_InitializeClass-"></a> 84 <span class="k">sub </span><span class="m">_InitializeClass</span> <span class="s">{</span> | |
| 98 85 <span class="c">#Class name...</span> | |
| 99 86 <span class="i">$ClassName</span> = <span class="w">__PACKAGE__</span><span class="sc">;</span> | |
| 100 87 <span class="s">}</span> | |
| 101 88 | |
| 102 89 <span class="c"># Initialize object properties....</span> | |
| 103 <a name="_InitializeMACCSKeysProperties-"></a> 90 <span class="k">sub </span><span class="m">_InitializeMACCSKeysProperties</span> <span class="s">{</span> | |
| 104 91 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">%NamesAndValues</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> | |
| 105 92 | |
| 106 93 <span class="k">my</span><span class="s">(</span><span class="i">$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> | |
| 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> | |
| 108 95 <span class="i">$MethodName</span> = <span class="q">"Set${Name}"</span><span class="sc">;</span> | |
| 109 96 <span class="i">$This</span><span class="i">->$MethodName</span><span class="s">(</span><span class="i">$Value</span><span class="s">)</span><span class="sc">;</span> | |
| 110 97 <span class="s">}</span> | |
| 111 98 | |
| 112 99 <span class="c"># Make sure molecule object was specified...</span> | |
| 113 100 <span class="k">if</span> <span class="s">(</span>!<span class="k">exists</span> <span class="i">$NamesAndValues</span>{<span class="w">Molecule</span>}<span class="s">)</span> <span class="s">{</span> | |
| 114 101 <span class="w">croak</span> <span class="q">"Error: ${ClassName}->New: Object can't be instantiated without specifying molecule..."</span><span class="sc">;</span> | |
| 115 102 <span class="s">}</span> | |
| 116 103 | |
| 117 104 <span class="c"># Make sure type and size were specified...</span> | |
| 118 105 <span class="k">if</span> <span class="s">(</span>!<span class="k">exists</span> <span class="i">$NamesAndValues</span>{<span class="w">Type</span>}<span class="s">)</span> <span class="s">{</span> | |
| 119 106 <span class="w">croak</span> <span class="q">"Error: ${ClassName}->New: Object can't be instantiated without specifying type..."</span><span class="sc">;</span> | |
| 120 107 <span class="s">}</span> | |
| 121 108 <span class="k">if</span> <span class="s">(</span>!<span class="k">exists</span> <span class="i">$NamesAndValues</span>{<span class="w">Size</span>}<span class="s">)</span> <span class="s">{</span> | |
| 122 109 <span class="w">croak</span> <span class="q">"Error: ${ClassName}->New: Object can't be instantiated without specifying size..."</span><span class="sc">;</span> | |
| 123 110 <span class="s">}</span> | |
| 124 111 | |
| 125 112 <span class="c"># Make sure approriate size is specified...</span> | |
| 126 113 <span class="k">if</span> <span class="s">(</span><span class="i">$NamesAndValues</span>{<span class="w">Size</span>} !~ <span class="q">/^(166|322)$/</span><span class="s">)</span> <span class="s">{</span> | |
| 127 114 <span class="w">croak</span> <span class="q">"Error: ${ClassName}->New: The current release of MayaChemTools doesn't support MDL MACCS $NamesAndValues{Size} keys..."</span><span class="sc">;</span> | |
| 128 115 <span class="s">}</span> | |
| 129 116 | |
| 130 117 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">Type</span>} =~ <span class="q">/^MACCSKeyBits$/i</span><span class="s">)</span> <span class="s">{</span> | |
| 131 118 <span class="i">$This</span><span class="i">->_InitializeMACCSKeyBits</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> | |
| 132 119 <span class="s">}</span> | |
| 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> | |
| 134 121 <span class="i">$This</span><span class="i">->_InitializeMACCSKeyCounts</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> | |
| 135 122 <span class="s">}</span> | |
| 136 123 <span class="k">else</span> <span class="s">{</span> | |
| 137 124 <span class="w">croak</span> <span class="q">"Error: ${ClassName}->_InitializeMACCSKeysProperties: Unknown MACCS keys type: $This->{Type}; Supported type keys: MACCSKeyBits or MACCSKeyCount......"</span><span class="sc">;</span> | |
| 138 125 <span class="s">}</span> | |
| 139 126 | |
| 140 127 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span> | |
| 141 128 <span class="s">}</span> | |
| 142 129 | |
| 143 130 <span class="c"># Initialize MACCS key bits...</span> | |
| 144 131 <span class="c">#</span> | |
| 145 <a name="_InitializeMACCSKeyBits-"></a> 132 <span class="k">sub </span><span class="m">_InitializeMACCSKeyBits</span> <span class="s">{</span> | |
| 146 133 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> | |
| 147 134 | |
| 148 135 <span class="i">$This</span>->{<span class="w">KeyBits</span>} = <span class="n">1</span><span class="sc">;</span> | |
| 149 136 | |
| 150 137 <span class="c"># Vector type...</span> | |
| 151 138 <span class="i">$This</span>->{<span class="w">VectorType</span>} = <span class="q">'FingerprintsBitVector'</span><span class="sc">;</span> | |
| 152 139 | |
| 153 140 <span class="i">$This</span><span class="i">->_InitializeFingerprintsBitVector</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> | |
| 154 141 | |
| 155 142 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span> | |
| 156 143 <span class="s">}</span> | |
| 157 144 | |
| 158 145 <span class="c"># Initialize MACCS key counts...</span> | |
| 159 146 <span class="c">#</span> | |
| 160 <a name="_InitializeMACCSKeyCounts-"></a> 147 <span class="k">sub </span><span class="m">_InitializeMACCSKeyCounts</span> <span class="s">{</span> | |
| 161 148 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> | |
| 162 149 | |
| 163 150 <span class="i">$This</span>->{<span class="w">KeyBits</span>} = <span class="n">0</span><span class="sc">;</span> | |
| 164 151 | |
| 165 152 <span class="c"># Vector type and type of values...</span> | |
| 166 153 <span class="i">$This</span>->{<span class="w">VectorType</span>} = <span class="q">'FingerprintsVector'</span><span class="sc">;</span> | |
| 167 154 <span class="i">$This</span>->{<span class="w">FingerprintsVectorType</span>} = <span class="q">'OrderedNumericalValues'</span><span class="sc">;</span> | |
| 168 155 | |
| 169 156 <span class="i">$This</span><span class="i">->_InitializeFingerprintsVector</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> | |
| 170 157 | |
| 171 158 <span class="c"># Initialize values to zero...</span> | |
| 172 159 <span class="k">my</span><span class="s">(</span><span class="i">@Values</span><span class="s">)</span><span class="sc">;</span> | |
| 173 160 <span class="i">@Values</span> = <span class="s">(</span><span class="n">0</span><span class="s">)</span> x <span class="i">$This</span>->{<span class="w">Size</span>}<span class="sc">;</span> | |
| 174 161 <span class="i">$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> | |
| 175 162 | |
| 176 163 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span> | |
| 177 164 <span class="s">}</span> | |
| 178 165 | |
| 179 166 <span class="c"># Set type...</span> | |
| 180 167 <span class="c">#</span> | |
| 181 <a name="SetType-"></a> 168 <span class="k">sub </span><span class="m">SetType</span> <span class="s">{</span> | |
| 182 169 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$Type</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> | |
| 183 170 | |
| 184 171 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">Type</span>}<span class="s">)</span> <span class="s">{</span> | |
| 185 172 <span class="w">croak</span> <span class="q">"Error: ${ClassName}->SetType: Can't change type: It's already set..."</span><span class="sc">;</span> | |
| 186 173 <span class="s">}</span> | |
| 187 174 | |
| 188 175 <span class="k">if</span> <span class="s">(</span><span class="i">$Type</span> =~ <span class="q">/^MACCSKeyBits$/i</span><span class="s">)</span> <span class="s">{</span> | |
| 189 176 <span class="i">$This</span>->{<span class="w">Type</span>} = <span class="q">'MACCSKeyBits'</span><span class="sc">;</span><span class="sc">;</span> | |
| 190 177 <span class="i">$This</span>->{<span class="w">KeyBits</span>} = <span class="n">1</span><span class="sc">;</span> | |
| 191 178 <span class="s">}</span> | |
| 192 179 <span class="k">elsif</span> <span class="s">(</span><span class="i">$Type</span> =~ <span class="q">/^MACCSKeyCount$/i</span><span class="s">)</span> <span class="s">{</span> | |
| 193 180 <span class="i">$This</span>->{<span class="w">Type</span>} = <span class="q">'MACCSKeyCount'</span><span class="sc">;</span><span class="sc">;</span> | |
| 194 181 <span class="i">$This</span>->{<span class="w">KeyBits</span>} = <span class="n">0</span><span class="sc">;</span> | |
| 195 182 <span class="s">}</span> | |
| 196 183 <span class="k">else</span> <span class="s">{</span> | |
| 197 184 <span class="w">croak</span> <span class="q">"Error: ${ClassName}->SetType: Unknown type MACCS keys: $Type; Supported type keys: MACCSKeyBits or MACCSKeyCount..."</span><span class="sc">;</span> | |
| 198 185 <span class="s">}</span> | |
| 199 186 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span> | |
| 200 187 <span class="s">}</span> | |
| 201 188 | |
| 202 189 <span class="c"># Set size...</span> | |
| 203 190 <span class="c">#</span> | |
| 204 <a name="SetSize-"></a> 191 <span class="k">sub </span><span class="m">SetSize</span> <span class="s">{</span> | |
| 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> |