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3 <title>MayaChemTools:Documentation:Fingerprints::MACCSKeys.pm</title>
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14 <table width="100%" border=0 cellpadding=0 cellspacing=2>
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15 <tr align="left" valign="top"><td width="33%" align="left"><a href="./FingerprintsVector.html" title="FingerprintsVector.html">Previous</a> <a href="./index.html" title="Table of Contents">TOC</a> <a href="./PathLengthFingerprints.html" title="PathLengthFingerprints.html">Next</a></td><td width="34%" align="middle"><strong>Fingerprints::MACCSKeys.pm</strong></td><td width="33%" align="right"><a href="././code/MACCSKeys.html" title="View source code">Code</a> | <a href="./../pdf/MACCSKeys.pdf" title="PDF US Letter Size">PDF</a> | <a href="./../pdfgreen/MACCSKeys.pdf" title="PDF US Letter Size with narrow margins: www.changethemargins.com">PDFGreen</a> | <a href="./../pdfa4/MACCSKeys.pdf" title="PDF A4 Size">PDFA4</a> | <a href="./../pdfa4green/MACCSKeys.pdf" title="PDF A4 Size with narrow margins: www.changethemargins.com">PDFA4Green</a></td></tr>
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16 </table>
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17 </div>
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18 <p>
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19 </p>
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20 <h2>NAME</h2>
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21 <p>MACCSKeys</p>
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22 <p>
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23 </p>
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24 <h2>SYNOPSIS</h2>
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25 <p>use Fingerprints::MACCSKeys;</p>
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26 <p>use Fingerprints::MACCSKeys qw(:all);</p>
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27 <p>
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28 </p>
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29 <h2>DESCRIPTION</h2>
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30 <p><strong>MACCSKeys</strong> [ Ref 45-47 ] class provides the following methods:</p>
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31 <p> <a href="#new">new</a>, <a href="#generatefingerprints">GenerateFingerprints</a>, <a href="#generatemaccskeys">GenerateMACCSKeys</a>, <a href="#getdescription">GetDescription</a>, <a href="#setsize">SetSize</a>, <a href="#settype">SetType</a>
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32 , <a href="#stringifymaccskeys">StringifyMACCSKeys</a>
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33 </p><p><strong>MACCSKeys</strong> is derived from <strong>Fingerprints</strong> class which in turn is derived from
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34 <strong>ObjectProperty</strong> base class that provides methods not explicitly defined in <strong>MACCSKeys</strong>,
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35 <strong>Fingerprints</strong> or <strong>ObjectProperty</strong> classes using Perl's AUTOLOAD functionality. These
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36 methods are generated on-the-fly for a specified object property:</p>
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37 <div class="OptionsBox">
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38 Set<PropertyName>(<PropertyValue>);
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39 <br/> $PropertyValue = Get<PropertyName>();
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40 <br/> Delete<PropertyName>();</div>
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41 <p>For each MACCS (Molecular ACCess System) keys definition, atoms are processed to
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42 determine their membership to the key and the appropriate molecular fingerprints strings
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43 are generated. An atom can belong to multiple MACCS keys.</p>
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44 <p>For <em>MACCSKeyBits</em> value of <strong>Type</strong> option, a fingerprint bit-vector string containing
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45 zeros and ones is generated and for <em>MACCSKeyCount</em> value, a fingerprint vector string
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46 corresponding to number of MACCS keys [ Ref 45-47 ] is generated.</p>
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47 <p><em>MACCSKeyBits or MACCSKeyCount</em> values for <strong>Type</strong> along with two possible
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48 <em>166 | 322</em> values of <strong>Size</strong> supports generation of four different types of MACCS
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49 keys fingerprint: <em>MACCS166KeyBits, MACCS166KeyCount, MACCS322KeyBits, MACCS322KeyCount</em>.</p>
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50 <p>The current release of MayaChemTools generates the following types of MACCS keys
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51 fingerprints bit-vector and vector strings:</p>
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52 <div class="OptionsBox">
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53 FingerprintsBitVector;MACCSKeyBits;166;BinaryString;Ascending;00000000
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54 <br/> 0000000000000000000000000000000001001000010010000000010010000000011100
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55 <br/> 0100101010111100011011000100110110000011011110100110111111111111011111
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56 <br/> 11111111111110111000</div>
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57 <div class="OptionsBox">
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58 FingerprintsBitVector;MACCSKeyBits;166;HexadecimalString;Ascending;000
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59 <br/> 000000021210210e845f8d8c60b79dffbffffd1</div>
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60 <div class="OptionsBox">
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61 FingerprintsBitVector;MACCSKeyBits;322;BinaryString;Ascending;11101011
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62 <br/> 1110011111100101111111000111101100110000000000000011100010000000000000
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63 <br/> 0000000000000000000000000000000000000000000000101000000000000000000000
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64 <br/> 0000000000000000000000000000000000000000000000000000000000000000000000
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65 <br/> 0000000000000000000000000000000000000011000000000000000000000000000000
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66 <br/> 0000000000000000000000000000000000000000</div>
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67 <div class="OptionsBox">
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68 FingerprintsBitVector;MACCSKeyBits;322;HexadecimalString;Ascending;7d7
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69 <br/> e7af3edc000c1100000000000000500000000000000000000000000000000300000000
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70 <br/> 000000000</div>
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71 <div class="OptionsBox">
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72 FingerprintsVector;MACCSKeyCount;166;OrderedNumericalValues;ValuesStri
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73 <br/> ng;0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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74 <br/> 0 0 0 0 0 0 0 1 0 0 3 0 0 0 0 4 0 0 2 0 0 0 0 0 0 0 0 2 0 0 2 0 0 0 0
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75 <br/> 0 0 0 0 1 1 8 0 0 0 1 0 0 1 0 1 0 1 0 3 1 3 1 0 0 0 1 2 0 11 1 0 0 0
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76 <br/> 5 0 0 1 2 0 1 1 0 0 0 0 0 1 1 0 1 1 1 1 0 4 0 0 1 1 0 4 6 1 1 1 2 1 1
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77 <br/> 3 5 2 2 0 5 3 5 1 1 2 5 1 2 1 2 4 8 3 5 5 2 2 0 3 5 4 1</div>
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78 <div class="OptionsBox">
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79 FingerprintsVector;MACCSKeyCount;322;OrderedNumericalValues;ValuesStri
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80 <br/> ng;14 8 2 0 2 0 4 4 2 1 4 0 0 2 5 10 5 2 1 0 0 2 0 5 13 3 28 5 5 3 0 0
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81 <br/> 0 4 2 1 1 0 1 1 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22 5 3 0 0 0 1 0
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82 <br/> 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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83 <br/> 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11 0 2 0 0 0 0 0 0 0 0 0
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84 <br/> 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ...</div>
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85 <p>
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86 </p>
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87 <h2>METHODS</h2>
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88 <dl>
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89 <dt><strong><a name="new" class="item"><strong>new</strong></a></strong></dt>
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90 <dd>
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91 <div class="OptionsBox">
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92 $NewMACCSKeys = new MACCSKeys(%NamesAndValues);</div>
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93 <p>Using specified <em>MACCSKeys</em> property names and values hash, <strong>new</strong> method creates a new object
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94 and returns a reference to newly created <strong>PathLengthFingerprints</strong> object. By default, the
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95 following properties are initialized:</p>
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96 <div class="OptionsBox">
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97 Molecule = '';
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98 <br/> Type = ''
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99 <br/> Size = ''</div>
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100 <p>Examples:</p>
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101 <div class="OptionsBox">
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102 $MACCSKeys = new MACCSKeys('Molecule' => $Molecule,
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103 'Type' => 'MACCSKeyBits',
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104 'Size' => 166);</div>
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105 <div class="OptionsBox">
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106 $MACCSKeys = new MACCSKeys('Molecule' => $Molecule,
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107 'Type' => 'MACCSKeyCount',
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108 'Size' => 166);</div>
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109 <div class="OptionsBox">
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110 $MACCSKeys = new MACCSKeys('Molecule' => $Molecule,
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111 'Type' => 'MACCSKeyBit',
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112 'Size' => 322);</div>
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113 <div class="OptionsBox">
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114 $MACCSKeys = new MACCSKeys('Molecule' => $Molecule,
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115 'Type' => 'MACCSKeyCount',
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116 'Size' => 322);</div>
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117 <div class="OptionsBox">
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118 $MACCSKeys->GenerateMACCSKeys();
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119 <br/> print "$MACCSKeys\n";</div>
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120 </dd>
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121 <dt><strong><a name="getdescription" class="item"><strong>GetDescription</strong></a></strong></dt>
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122 <dd>
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123 <div class="OptionsBox">
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124 $Description = $MACCSKeys->GetDescription();</div>
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125 <p>Returns a string containing description of MACCS keys fingerprints.</p>
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126 </dd>
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127 <dt><strong><a name="generatemaccskeys_or_generatefingerprints" class="item"><strong>GenerateMACCSKeys or GenerateFingerprints</strong></a></strong></dt>
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128 <dd>
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129 <div class="OptionsBox">
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130 $MACCSKeys = $MACCSKeys->GenerateMACCSKeys();</div>
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131 <p>Generates MACCS keys fingerprints and returns <em>MACCSKeys</em>.</p>
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132 <p>For <em>MACCSKeyBits</em> value of <strong>Type</strong>, a fingerprint bit-vector string containing
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133 zeros and ones is generated and for <em>MACCSKeyCount</em> value, a fingerprint vector string
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134 corresponding to number of MACCS keys is generated.</p>
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135 <p><em>MACCSKeyBits or MACCSKeyCount</em> values for <strong>Type</strong> option along with two possible
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136 <em>166 | 322</em> values of <strong>Size</strong> supports generation of four different types of MACCS
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137 keys fingerprint: <em>MACCS166KeyBits, MACCS166KeyCount, MACCS322KeyBits, MACCS322KeyCount</em>.</p>
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138 <p>Definition of MACCS keys uses the following atom and bond symbols to define atom and
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139 bond environments:</p>
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140 <div class="OptionsBox">
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141 Atom symbols for 166 keys [ Ref 47 ]:</div>
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142 <div class="OptionsBox">
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143 A : Any valid periodic table element symbol
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144 <br/> Q : Hetro atoms; any non-C or non-H atom
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145 <br/> X : Halogens; F, Cl, Br, I
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146 <br/> Z : Others; other than H, C, N, O, Si, P, S, F, Cl, Br, I</div>
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147 <div class="OptionsBox">
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148 Atom symbols for 322 keys [ Ref 46 ]:</div>
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149 <div class="OptionsBox">
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150 A : Any valid periodic table element symbol
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151 <br/> Q : Hetro atoms; any non-C or non-H atom
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152 <br/> X : Others; other than H, C, N, O, Si, P, S, F, Cl, Br, I
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153 <br/> Z is neither defined nor used</div>
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154 <div class="OptionsBox">
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155 Bond types:</div>
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156 <div class="OptionsBox">
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157 - : Single
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158 <br/> = : Double
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159 <br/> T : Triple
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160 <br/> # : Triple
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161 <br/> ~ : Single or double query bond
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162 <br/> % : An aromatic query bond</div>
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163 <div class="OptionsBox">
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164 None : Any bond type; no explicit bond specified</div>
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165 <div class="OptionsBox">
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166 $ : Ring bond; $ before a bond type specifies ring bond
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167 <br/> ! : Chain or non-ring bond; ! before a bond type specifies chain bond</div>
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168 <div class="OptionsBox">
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169 @ : A ring linkage and the number following it specifies the
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170 atoms position in the line, thus @1 means linked back to the first
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171 atom in the list.</div>
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172 <div class="OptionsBox">
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173 Aromatic: Kekule or Arom5</div>
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174 <div class="OptionsBox">
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175 Kekule: Bonds in 6-membered rings with alternate single/double bonds
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176 or perimeter bonds
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177 <br/> Arom5: Bonds in 5-membered rings with two double bonds and a hetro
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178 atom at the apex of the ring.</div>
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179 <p>MACCS 166 keys [ Ref 45-47 ] are defined as follows:</p>
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180 <div class="OptionsBox">
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181 Key Description</div>
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182 <div class="OptionsBox">
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183 1 ISOTOPE
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184 <br/> 2 103 < ATOMIC NO. < 256
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185 <br/> 3 GROUP IVA,VA,VIA PERIODS 4-6 (Ge...)
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186 <br/> 4 ACTINIDE
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187 <br/> 5 GROUP IIIB,IVB (Sc...)
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188 <br/> 6 LANTHANIDE
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189 <br/> 7 GROUP VB,VIB,VIIB (V...)
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190 <br/> 8 QAAA@1
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191 <br/> 9 GROUP VIII (Fe...)
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192 <br/> 10 GROUP IIA (ALKALINE EARTH)
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193 <br/> 11 4M RING
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194 <br/> 12 GROUP IB,IIB (Cu...)
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195 <br/> 13 ON(C)C
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196 <br/> 14 S-S
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197 <br/> 15 OC(O)O
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198 <br/> 16 QAA@1
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199 <br/> 17 CTC
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200 <br/> 18 GROUP IIIA (B...)
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201 <br/> 19 7M RING
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202 <br/> 20 SI
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203 <br/> 21 C=C(Q)Q
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204 <br/> 22 3M RING
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205 <br/> 23 NC(O)O
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206 <br/> 24 N-O
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207 <br/> 25 NC(N)N
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208 <br/> 26 C$=C($A)$A
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209 <br/> 27 I
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210 <br/> 28 QCH2Q
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211 <br/> 29 P
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212 <br/> 30 CQ(C)(C)A
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213 <br/> 31 QX
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214 <br/> 32 CSN
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215 <br/> 33 NS
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216 <br/> 34 CH2=A
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217 <br/> 35 GROUP IA (ALKALI METAL)
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218 <br/> 36 S HETEROCYCLE
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219 <br/> 37 NC(O)N
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220 <br/> 38 NC(C)N
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221 <br/> 39 OS(O)O
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222 <br/> 40 S-O
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223 <br/> 41 CTN
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224 <br/> 42 F
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225 <br/> 43 QHAQH
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226 <br/> 44 OTHER
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227 <br/> 45 C=CN
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228 <br/> 46 BR
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229 <br/> 47 SAN
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230 <br/> 48 OQ(O)O
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231 <br/> 49 CHARGE
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232 <br/> 50 C=C(C)C
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233 <br/> 51 CSO
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234 <br/> 52 NN
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235 <br/> 53 QHAAAQH
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236 <br/> 54 QHAAQH
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237 <br/> 55 OSO
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238 <br/> 56 ON(O)C
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239 <br/> 57 O HETEROCYCLE
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240 <br/> 58 QSQ
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241 <br/> 59 Snot%A%A
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242 <br/> 60 S=O
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243 <br/> 61 AS(A)A
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244 <br/> 62 A$A!A$A
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245 <br/> 63 N=O
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246 <br/> 64 A$A!S
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247 <br/> 65 C%N
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248 <br/> 66 CC(C)(C)A
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249 <br/> 67 QS
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250 <br/> 68 QHQH (&...)
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251 <br/> 69 QQH
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252 <br/> 70 QNQ
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253 <br/> 71 NO
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254 <br/> 72 OAAO
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255 <br/> 73 S=A
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256 <br/> 74 CH3ACH3
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257 <br/> 75 A!N$A
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258 <br/> 76 C=C(A)A
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259 <br/> 77 NAN
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260 <br/> 78 C=N
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261 <br/> 79 NAAN
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262 <br/> 80 NAAAN
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263 <br/> 81 SA(A)A
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264 <br/> 82 ACH2QH
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265 <br/> 83 QAAAA@1
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266 <br/> 84 NH2
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267 <br/> 85 CN(C)C
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268 <br/> 86 CH2QCH2
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269 <br/> 87 X!A$A
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270 <br/> 88 S
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271 <br/> 89 OAAAO
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272 <br/> 90 QHAACH2A
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273 <br/> 91 QHAAACH2A
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274 <br/> 92 OC(N)C
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275 <br/> 93 QCH3
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276 <br/> 94 QN
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277 <br/> 95 NAAO
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278 <br/> 96 5M RING
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279 <br/> 97 NAAAO
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280 <br/> 98 QAAAAA@1
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281 <br/> 99 C=C
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282 <br/> 100 ACH2N
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283 <br/> 101 8M RING
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284 <br/> 102 QO
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285 <br/> 103 CL
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286 <br/> 104 QHACH2A
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287 <br/> 105 A$A($A)$A
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288 <br/> 106 QA(Q)Q
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289 <br/> 107 XA(A)A
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290 <br/> 108 CH3AAACH2A
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291 <br/> 109 ACH2O
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292 <br/> 110 NCO
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293 <br/> 111 NACH2A
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294 <br/> 112 AA(A)(A)A
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295 <br/> 113 Onot%A%A
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296 <br/> 114 CH3CH2A
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297 <br/> 115 CH3ACH2A
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298 <br/> 116 CH3AACH2A
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299 <br/> 117 NAO
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300 <br/> 118 ACH2CH2A > 1
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301 <br/> 119 N=A
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302 <br/> 120 HETEROCYCLIC ATOM > 1 (&...)
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303 <br/> 121 N HETEROCYCLE
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304 <br/> 122 AN(A)A
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305 <br/> 123 OCO
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306 <br/> 124 QQ
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307 <br/> 125 AROMATIC RING > 1
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308 <br/> 126 A!O!A
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309 <br/> 127 A$A!O > 1 (&...)
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310 <br/> 128 ACH2AAACH2A
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311 <br/> 129 ACH2AACH2A
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312 <br/> 130 QQ > 1 (&...)
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313 <br/> 131 QH > 1
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314 <br/> 132 OACH2A
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315 <br/> 133 A$A!N
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316 <br/> 134 X (HALOGEN)
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317 <br/> 135 Nnot%A%A
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318 <br/> 136 O=A > 1
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319 <br/> 137 HETEROCYCLE
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320 <br/> 138 QCH2A > 1 (&...)
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321 <br/> 139 OH
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322 <br/> 140 O > 3 (&...)
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323 <br/> 141 CH3 > 2 (&...)
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324 <br/> 142 N > 1
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325 <br/> 143 A$A!O
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326 <br/> 144 Anot%A%Anot%A
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327 <br/> 145 6M RING > 1
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328 <br/> 146 O > 2
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329 <br/> 147 ACH2CH2A
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330 <br/> 148 AQ(A)A
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331 <br/> 149 CH3 > 1
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332 <br/> 150 A!A$A!A
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333 <br/> 151 NH
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334 <br/> 152 OC(C)C
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335 <br/> 153 QCH2A
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336 <br/> 154 C=O
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337 <br/> 155 A!CH2!A
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338 <br/> 156 NA(A)A
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339 <br/> 157 C-O
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340 <br/> 158 C-N
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341 <br/> 159 O > 1
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342 <br/> 160 CH3
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343 <br/> 161 N
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344 <br/> 162 AROMATIC
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345 <br/> 163 6M RING
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346 <br/> 164 O
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347 <br/> 165 RING
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348 <br/> 166 FRAGMENTS</div>
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349 <p>MACCS 322 keys set as defined in tables 1, 2 and 3 [ Ref 46 ] include:</p>
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350 <div class="OptionsBox">
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351 o 26 atom properties of type P, as listed in Table 1
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352 <br/> o 32 one-atom environments, as listed in Table 3
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353 <br/> o 264 atom-bond-atom combinations listed in Table 4</div>
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354 <p>Total number of keys in three tables is : 322</p>
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355 <p>Atom symbol, X, used for 322 keys [ Ref 46 ] doesn't refer to Halogens as it does for 166 keys. In
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356 order to keep the definition of 322 keys consistent with the published definitions, the symbol X is
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357 used to imply "others" atoms, but it's internally mapped to symbol X as defined for 166 keys
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358 during the generation of key values.</p>
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359 <p>Atom properties-based keys (26):</p>
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360 <div class="OptionsBox">
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361 Key Description
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362 <br/> 1 A(AAA) or AA(A)A - atom with at least three neighbors
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363 <br/> 2 Q - heteroatom
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364 <br/> 3 Anot%not-A - atom involved in one or more multiple bonds, not aromatic
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365 <br/> 4 A(AAAA) or AA(A)(A)A - atom with at least four neighbors
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366 <br/> 5 A(QQ) or QA(Q) - atom with at least two heteroatom neighbors
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367 <br/> 6 A(QQQ) or QA(Q)Q - atom with at least three heteroatom neighbors
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368 <br/> 7 QH - heteroatom with at least one hydrogen attached
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369 <br/> 8 CH2(AA) or ACH2A - carbon with at least two single bonds and at least
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370 two hydrogens attached
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371 <br/> 9 CH3(A) or ACH3 - carbon with at least one single bond and at least three
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372 hydrogens attached
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373 <br/> 10 Halogen
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374 <br/> 11 A(-A-A-A) or A-A(-A)-A - atom has at least three single bonds
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375 <br/> 12 AAAAAA@1 > 2 - atom is in at least two different six-membered rings
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376 <br/> 13 A($A$A$A) or A$A($A)$A - atom has more than two ring bonds
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377 <br/> 14 A$A!A$A - atom is at a ring/chain boundary. When a comparison is done
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378 with another atom the path passes through the chain bond.
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379 <br/> 15 Anot%A%Anot%A - atom is at an aromatic/nonaromatic boundary. When a
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380 comparison is done with another atom the path
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381 passes through the aromatic bond.
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382 <br/> 16 A!A!A - atom with more than one chain bond
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383 <br/> 17 A!A$A!A - atom is at a ring/chain boundary. When a comparison is done
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384 with another atom the path passes through the ring bond.
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385 <br/> 18 A%Anot%A%A - atom is at an aromatic/nonaromatic boundary. When a
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386 comparison is done with another atom the
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387 path passes through the nonaromatic bond.
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388 <br/> 19 HETEROCYCLE - atom is a heteroatom in a ring.
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389 <br/> 20 rare properties: atom with five or more neighbors, atom in
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390 four or more rings, or atom types other than
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391 H, C, N, O, S, F, Cl, Br, or I
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392 <br/> 21 rare properties: atom has a charge, is an isotope, has two or
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393 more multiple bonds, or has a triple bond.
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394 <br/> 22 N - nitrogen
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395 <br/> 23 S - sulfur
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396 <br/> 24 O - oxygen
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397 <br/> 25 A(AA)A(A)A(AA) - atom has two neighbors, each with three or
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398 more neighbors (including the central atom).
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399 <br/> 26 CHACH2 - atom has two hydrocarbon (CH2) neighbors</div>
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400 <p>Atomic environments properties-based keys (32):</p>
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401 <div class="OptionsBox">
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402 Key Description
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403 <br/> 27 C(CC)
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404 <br/> 28 C(CCC)
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405 <br/> 29 C(CN)
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406 <br/> 30 C(CCN)
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407 <br/> 31 C(NN)
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408 <br/> 32 C(NNC)
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409 <br/> 33 C(NNN)
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410 <br/> 34 C(CO)
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411 <br/> 35 C(CCO)
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412 <br/> 36 C(NO)
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413 <br/> 37 C(NCO)
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414 <br/> 38 C(NNO)
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415 <br/> 39 C(OO)
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416 <br/> 40 C(COO)
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417 <br/> 41 C(NOO)
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418 <br/> 42 C(OOO)
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419 <br/> 43 Q(CC)
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420 <br/> 44 Q(CCC)
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421 <br/> 45 Q(CN)
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422 <br/> 46 Q(CCN)
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423 <br/> 47 Q(NN)
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424 <br/> 48 Q(CNN)
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425 <br/> 49 Q(NNN)
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426 <br/> 50 Q(CO)
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427 <br/> 51 Q(CCO)
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428 <br/> 52 Q(NO)
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429 <br/> 53 Q(CNO)
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430 <br/> 54 Q(NNO)
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431 <br/> 55 Q(OO)
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432 <br/> 56 Q(COO)
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433 <br/> 57 Q(NOO)
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434 <br/> 58 Q(OOO)</div>
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435 <p>Note: The first symbol is the central atom, with atoms bonded to the central atom listed in
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436 parentheses. Q is any non-C, non-H atom. If only two atoms are in parentheses, there is
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437 no implication concerning the other atoms bonded to the central atom.</p>
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438 <p>Atom-Bond-Atom properties-based keys: (264)</p>
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439 <div class="OptionsBox">
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440 Key Description
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441 <br/> 59 C-C
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442 <br/> 60 C-N
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443 <br/> 61 C-O
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444 <br/> 62 C-S
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445 <br/> 63 C-Cl
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446 <br/> 64 C-P
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447 <br/> 65 C-F
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448 <br/> 66 C-Br
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449 <br/> 67 C-Si
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450 <br/> 68 C-I
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451 <br/> 69 C-X
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452 <br/> 70 N-N
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453 <br/> 71 N-O
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454 <br/> 72 N-S
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455 <br/> 73 N-Cl
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456 <br/> 74 N-P
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457 <br/> 75 N-F
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458 <br/> 76 N-Br
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459 <br/> 77 N-Si
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460 <br/> 78 N-I
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461 <br/> 79 N-X
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462 <br/> 80 O-O
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463 <br/> 81 O-S
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464 <br/> 82 O-Cl
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465 <br/> 83 O-P
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466 <br/> 84 O-F
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467 <br/> 85 O-Br
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468 <br/> 86 O-Si
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469 <br/> 87 O-I
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470 <br/> 88 O-X
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471 <br/> 89 S-S
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472 <br/> 90 S-Cl
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473 <br/> 91 S-P
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474 <br/> 92 S-F
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475 <br/> 93 S-Br
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476 <br/> 94 S-Si
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477 <br/> 95 S-I
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478 <br/> 96 S-X
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479 <br/> 97 Cl-Cl
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480 <br/> 98 Cl-P
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481 <br/> 99 Cl-F
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482 <br/> 100 Cl-Br
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483 <br/> 101 Cl-Si
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484 <br/> 102 Cl-I
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485 <br/> 103 Cl-X
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486 <br/> 104 P-P
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487 <br/> 105 P-F
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488 <br/> 106 P-Br
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489 <br/> 107 P-Si
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490 <br/> 108 P-I
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491 <br/> 109 P-X
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492 <br/> 110 F-F
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493 <br/> 111 F-Br
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494 <br/> 112 F-Si
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495 <br/> 113 F-I
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496 <br/> 114 F-X
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497 <br/> 115 Br-Br
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498 <br/> 116 Br-Si
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499 <br/> 117 Br-I
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500 <br/> 118 Br-X
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501 <br/> 119 Si-Si
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502 <br/> 120 Si-I
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503 <br/> 121 Si-X
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504 <br/> 122 I-I
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505 <br/> 123 I-X
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506 <br/> 124 X-X
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507 <br/> 125 C=C
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508 <br/> 126 C=N
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509 <br/> 127 C=O
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510 <br/> 128 C=S
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511 <br/> 129 C=Cl
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512 <br/> 130 C=P
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513 <br/> 131 C=F
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514 <br/> 132 C=Br
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515 <br/> 133 C=Si
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516 <br/> 134 C=I
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517 <br/> 135 C=X
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518 <br/> 136 N=N
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519 <br/> 137 N=O
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520 <br/> 138 N=S
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521 <br/> 139 N=Cl
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522 <br/> 140 N=P
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523 <br/> 141 N=F
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524 <br/> 142 N=Br
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525 <br/> 143 N=Si
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526 <br/> 144 N=I
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527 <br/> 145 N=X
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528 <br/> 146 O=O
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529 <br/> 147 O=S
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530 <br/> 148 O=Cl
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531 <br/> 149 O=P
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532 <br/> 150 O=F
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533 <br/> 151 O=Br
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534 <br/> 152 O=Si
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535 <br/> 153 O=I
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536 <br/> 154 O=X
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537 <br/> 155 S=S
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538 <br/> 156 S=Cl
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539 <br/> 157 S=P
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540 <br/> 158 S=F
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541 <br/> 159 S=Br
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542 <br/> 160 S=Si
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543 <br/> 161 S=I
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544 <br/> 162 S=X
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545 <br/> 163 Cl=Cl
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546 <br/> 164 Cl=P
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547 <br/> 165 Cl=F
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548 <br/> 166 Cl=Br
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549 <br/> 167 Cl=Si
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550 <br/> 168 Cl=I
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551 <br/> 169 Cl=X
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552 <br/> 170 P=P
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553 <br/> 171 P=F
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554 <br/> 172 P=Br
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555 <br/> 173 P=Si
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556 <br/> 174 P=I
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557 <br/> 175 P=X
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558 <br/> 176 F=F
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559 <br/> 177 F=Br
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560 <br/> 178 F=Si
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561 <br/> 179 F=I
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562 <br/> 180 F=X
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563 <br/> 181 Br=Br
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564 <br/> 182 Br=Si
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565 <br/> 183 Br=I
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566 <br/> 184 Br=X
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567 <br/> 185 Si=Si
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568 <br/> 186 Si=I
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569 <br/> 187 Si=X
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570 <br/> 188 I=I
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571 <br/> 189 I=X
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572 <br/> 190 X=X
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573 <br/> 191 C#C
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574 <br/> 192 C#N
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575 <br/> 193 C#O
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576 <br/> 194 C#S
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577 <br/> 195 C#Cl
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578 <br/> 196 C#P
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579 <br/> 197 C#F
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580 <br/> 198 C#Br
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581 <br/> 199 C#Si
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582 <br/> 200 C#I
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583 <br/> 201 C#X
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584 <br/> 202 N#N
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585 <br/> 203 N#O
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586 <br/> 204 N#S
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587 <br/> 205 N#Cl
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588 <br/> 206 N#P
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589 <br/> 207 N#F
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590 <br/> 208 N#Br
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591 <br/> 209 N#Si
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592 <br/> 210 N#I
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593 <br/> 211 N#X
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594 <br/> 212 O#O
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595 <br/> 213 O#S
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596 <br/> 214 O#Cl
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597 <br/> 215 O#P
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598 <br/> 216 O#F
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599 <br/> 217 O#Br
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600 <br/> 218 O#Si
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601 <br/> 219 O#I
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602 <br/> 220 O#X
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603 <br/> 221 S#S
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604 <br/> 222 S#Cl
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605 <br/> 223 S#P
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606 <br/> 224 S#F
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607 <br/> 225 S#Br
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608 <br/> 226 S#Si
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609 <br/> 227 S#I
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610 <br/> 228 S#X
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611 <br/> 229 Cl#Cl
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612 <br/> 230 Cl#P
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613 <br/> 231 Cl#F
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614 <br/> 232 Cl#Br
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615 <br/> 233 Cl#Si
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616 <br/> 234 Cl#I
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617 <br/> 235 Cl#X
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618 <br/> 236 P#P
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619 <br/> 237 P#F
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620 <br/> 238 P#Br
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621 <br/> 239 P#Si
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622 <br/> 240 P#I
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623 <br/> 241 P#X
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624 <br/> 242 F#F
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625 <br/> 243 F#Br
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626 <br/> 244 F#Si
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627 <br/> 245 F#I
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628 <br/> 246 F#X
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629 <br/> 247 Br#Br
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630 <br/> 248 Br#Si
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631 <br/> 249 Br#I
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632 <br/> 250 Br#X
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633 <br/> 251 Si#Si
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634 <br/> 252 Si#I
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635 <br/> 253 Si#X
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636 <br/> 254 I#I
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637 <br/> 255 I#X
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638 <br/> 256 X#X
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639 <br/> 257 C$C
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640 <br/> 258 C$N
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641 <br/> 259 C$O
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642 <br/> 260 C$S
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643 <br/> 261 C$Cl
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644 <br/> 262 C$P
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645 <br/> 263 C$F
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646 <br/> 264 C$Br
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647 <br/> 265 C$Si
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648 <br/> 266 C$I
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649 <br/> 267 C$X
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650 <br/> 268 N$N
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651 <br/> 269 N$O
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652 <br/> 270 N$S
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653 <br/> 271 N$Cl
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654 <br/> 272 N$P
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655 <br/> 273 N$F
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656 <br/> 274 N$Br
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657 <br/> 275 N$Si
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658 <br/> 276 N$I
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659 <br/> 277 N$X
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660 <br/> 278 O$O
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661 <br/> 279 O$S
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662 <br/> 280 O$Cl
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663 <br/> 281 O$P
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664 <br/> 282 O$F
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665 <br/> 283 O$Br
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666 <br/> 284 O$Si
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667 <br/> 285 O$I
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668 <br/> 286 O$X
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669 <br/> 287 S$S
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670 <br/> 288 S$Cl
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671 <br/> 289 S$P
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672 <br/> 290 S$F
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673 <br/> 291 S$Br
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674 <br/> 292 S$Si
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675 <br/> 293 S$I
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676 <br/> 294 S$X
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677 <br/> 295 Cl$Cl
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678 <br/> 296 Cl$P
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679 <br/> 297 Cl$F
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680 <br/> 298 Cl$Br
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681 <br/> 299 Cl$Si
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682 <br/> 300 Cl$I
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683 <br/> 301 Cl$X
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684 <br/> 302 P$P
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685 <br/> 303 P$F
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686 <br/> 304 P$Br
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687 <br/> 305 P$Si
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688 <br/> 306 P$I
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689 <br/> 307 P$X
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690 <br/> 308 F$F
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691 <br/> 309 F$Br
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692 <br/> 310 F$Si
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693 <br/> 311 F$I
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694 <br/> 312 F$X
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695 <br/> 313 Br$Br
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696 <br/> 314 Br$Si
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697 <br/> 315 Br$I
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698 <br/> 316 Br$X
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699 <br/> 317 Si$Si
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700 <br/> 318 Si$I
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701 <br/> 319 Si$X
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702 <br/> 320 I$I
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703 <br/> 321 I$X
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704 <br/> 322 X$X</div>
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705 </dd>
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706 <dt><strong><a name="setsize" class="item"><strong>SetSize</strong></a></strong></dt>
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707 <dd>
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708 <div class="OptionsBox">
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709 $MACCSKeys->SetSize($Size);</div>
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710 <p>Sets size of MACCS keys and returns <em>MACCSKeys</em>. Possible values: <em>166 or 322</em>.</p>
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711 </dd>
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712 <dt><strong><a name="settype" class="item"><strong>SetType</strong></a></strong></dt>
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713 <dd>
|
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714 <div class="OptionsBox">
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|
715 $MACCSKeys->SetType($Type);</div>
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716 <p>Sets type of MACCS keys and returns <em>MACCSKeys</em>. Possible values: <em>MACCSKeysBits or
|
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717 MACCSKeysCount</em>.</p>
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718 </dd>
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719 <dt><strong><a name="stringifymaccskeys" class="item"><strong>StringifyMACCSKeys</strong></a></strong></dt>
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720 <dd>
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721 <div class="OptionsBox">
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722 $String = $MACCSKeys->StringifyMACCSKeys();</div>
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723 <p>Returns a string containing information about <em>MACCSKeys</em> object.</p>
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724 </dd>
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725 </dl>
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726 <p>
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727 </p>
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728 <h2>AUTHOR</h2>
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729 <p><a href="mailto:msud@san.rr.com">Manish Sud</a></p>
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730 <p>
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731 </p>
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732 <h2>SEE ALSO</h2>
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733 <p><a href="./Fingerprints.html">Fingerprints.pm</a>, <a href="./FingerprintsStringUtil.html">FingerprintsStringUtil.pm</a>, <a href="./AtomNeighborhoodsFingerprints.html">AtomNeighborhoodsFingerprints.pm</a>, 
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734 <a href="./AtomTypesFingerprints.html">AtomTypesFingerprints.pm</a>, <a href="./EStateIndiciesFingerprints.html">EStateIndiciesFingerprints.pm</a>, <a href="./ExtendedConnectivityFingerprints.html">ExtendedConnectivityFingerprints.pm</a>, 
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735 <a href="./PathLengthFingerprints.html">PathLengthFingerprints.pm</a>, <a href="./TopologicalAtomPairsFingerprints.html">TopologicalAtomPairsFingerprints.pm</a>, <a href="./TopologicalAtomTripletsFingerprints.html">TopologicalAtomTripletsFingerprints.pm</a>, 
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736 <a href="./TopologicalAtomTorsionsFingerprints.html">TopologicalAtomTorsionsFingerprints.pm</a>, <a href="./TopologicalPharmacophoreAtomPairsFingerprints.html">TopologicalPharmacophoreAtomPairsFingerprints.pm</a>, 
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737 <a href="./TopologicalPharmacophoreAtomTripletsFingerprints.html">TopologicalPharmacophoreAtomTripletsFingerprints.pm</a>
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738 </p>
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739 <p>
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740 </p>
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741 <h2>COPYRIGHT</h2>
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742 <p>Copyright (C) 2015 Manish Sud. All rights reserved.</p>
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743 <p>This file is part of MayaChemTools.</p>
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744 <p>MayaChemTools is free software; you can redistribute it and/or modify it under
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745 the terms of the GNU Lesser General Public License as published by the Free
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746 Software Foundation; either version 3 of the License, or (at your option)
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747 any later version.</p>
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748 <p> </p><p> </p><div class="DocNav">
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749 <table width="100%" border=0 cellpadding=0 cellspacing=2>
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750 <tr align="left" valign="top"><td width="33%" align="left"><a href="./FingerprintsVector.html" title="FingerprintsVector.html">Previous</a> <a href="./index.html" title="Table of Contents">TOC</a> <a href="./PathLengthFingerprints.html" title="PathLengthFingerprints.html">Next</a></td><td width="34%" align="middle"><strong>March 29, 2015</strong></td><td width="33%" align="right"><strong>Fingerprints::MACCSKeys.pm</strong></td></tr>
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751 </table>
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752 </div>
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753 <br />
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754 <center>
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755 <img src="../../images/h2o2.png">
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756 </center>
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757 </body>
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758 </html>
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