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3 <title>MayaChemTools:Documentation:Fingerprints::FingerprintsFileUtil.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="./FingerprintsBitVector.html" title="FingerprintsBitVector.html">Previous</a> <a href="./index.html" title="Table of Contents">TOC</a> <a href="./FingerprintsStringUtil.html" title="FingerprintsStringUtil.html">Next</a></td><td width="34%" align="middle"><strong>Fingerprints::FingerprintsFileUtil.pm</strong></td><td width="33%" align="right"><a href="././code/FingerprintsFileUtil.html" title="View source code">Code</a> | <a href="./../pdf/FingerprintsFileUtil.pdf" title="PDF US Letter Size">PDF</a> | <a href="./../pdfgreen/FingerprintsFileUtil.pdf" title="PDF US Letter Size with narrow margins: www.changethemargins.com">PDFGreen</a> | <a href="./../pdfa4/FingerprintsFileUtil.pdf" title="PDF A4 Size">PDFA4</a> | <a href="./../pdfa4green/FingerprintsFileUtil.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>FingerprintsFileUtil</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::FingerprintsFileUtil;</p>
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26 <p>use Fingerprints::FingerprintsFileUtil 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>FingerprintsFileUtil</strong> module provides the following functions:</p>
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31 <p> <a href="#getfingerprintsfiletype">GetFingerprintsFileType</a>, <a href="#newfingerprintsfileio">NewFingerprintsFileIO</a>, <a href="#readandprocessfingerpritsdata">ReadAndProcessFingerpritsData</a>
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32 </p><p><strong>FingerprintsFileUtil</strong> module provides function to handle fingerprints data strings
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33 in FP, SD and CSV/TSV text files present in one of the following two types: fingerprints
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34 bit-vectors and fingerprints vector strings</p>
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35 <p>Example of <strong>FP</strong> file format containing fingerprints bit-vector string data:</p>
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36 <div class="OptionsBox">
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37 #
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38 <br/> # Package = MayaChemTools 7.4
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39 <br/> # ReleaseDate = Oct 21, 2010
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40 <br/> #
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41 <br/> # TimeStamp = Mon Mar 7 15:14:01 2011
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42 <br/> #
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43 <br/> # FingerprintsStringType = FingerprintsBitVector
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44 <br/> #
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45 <br/> # Description = PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:...
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46 <br/> # Size = 1024
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47 <br/> # BitStringFormat = HexadecimalString
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48 <br/> # BitsOrder = Ascending
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49 <br/> #
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50 <br/> Cmpd1 9c8460989ec8a49913991a6603130b0a19e8051c89184414953800cc21510...
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51 <br/> Cmpd2 000000249400840040100042011001001980410c000000001010088001120...
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52 <br/> ... ...
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53 <br/> ... ..</div>
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54 <p>Example of <strong>FP</strong> file format containing fingerprints vector string data:</p>
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55 <div class="OptionsBox">
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56 #
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57 <br/> # Package = MayaChemTools 7.4
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58 <br/> # ReleaseDate = Oct 21, 2010
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59 <br/> #
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60 <br/> # TimeStamp = Mon Mar 7 15:14:01 2011
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61 <br/> #
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62 <br/> # FingerprintsStringType = FingerprintsVector
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63 <br/> #
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64 <br/> # Description = PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:...
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65 <br/> # VectorStringFormat = IDsAndValuesString
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66 <br/> # VectorValuesType = NumericalValues
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67 <br/> #
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68 <br/> Cmpd1 338;C F N O C:C C:N C=O CC CF CN CO C:C:C C:C:N C:CC C:CF C:CN C:
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69 <br/> N:C C:NC CC:N CC=O CCC CCN CCO CNC NC=O O=CO C:C:C:C C:C:C:N C:C:CC...;
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70 <br/> 33 1 2 5 21 2 2 12 1 3 3 20 2 10 2 2 1 2 2 2 8 2 5 1 1 1 19 2 8 2 2 2 2
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71 <br/> 6 2 2 2 2 2 2 2 2 3 2 2 1 4 1 5 1 1 18 6 2 2 1 2 10 2 1 2 1 2 2 2 2 ...
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72 <br/> Cmpd2 103;C N O C=N C=O CC CN CO CC=O CCC CCN CCO CNC N=CN NC=O NCN O=C
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73 <br/> O C CC=O CCCC CCCN CCCO CCNC CNC=N CNC=O CNCN CCCC=O CCCCC CCCCN CC...;
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74 <br/> 15 4 4 1 2 13 5 2 2 15 5 3 2 2 1 1 1 2 17 7 6 5 1 1 1 2 15 8 5 7 2 2 2 2
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75 <br/> 1 2 1 1 3 15 7 6 8 3 4 4 3 2 2 1 2 3 14 2 4 7 4 4 4 4 1 1 1 2 1 1 1 ...
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76 <br/> ... ...
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77 <br/> ... ...</div>
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78 <p>Example of <strong>SD</strong> file format containing fingerprints vector string data:</p>
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79 <div class="OptionsBox">
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80 ... ...
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81 <br/> ... ...
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82 <br/> $$$$
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83 <br/> ... ...
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84 <br/> ... ...
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85 <br/> ... ...
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86 <br/> 41 44 0 0 0 0 0 0 0 0999 V2000
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87 -3.3652 1.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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88 <br/> ... ...
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89 <br/> 2 3 1 0 0 0 0
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90 <br/> ... ...
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91 <br/> M END
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92 <br/> > <CmpdID>
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93 <br/> Test</div>
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94 <div class="OptionsBox">
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95 > <PathLengthFingerprints>
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96 <br/> FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLengt
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97 <br/> h1:MaxLength8;1024;HexadecimalString;Ascending;9c8460989ec8a49913991a66
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98 <br/> 03130b0a19e8051c89184414953800cc2151082844a201042800130860308e8204d4028
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99 <br/> 00831048940e44281c00060449a5000ac80c894114e006321264401600846c050164462
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100 <br/> 08190410805000304a10205b0100e04c0038ba0fad0209c0ca8b1200012268b61c0026a
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101 <br/> aa0660a11014a011d46</div>
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102 <div class="OptionsBox">
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103 $$$$
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104 <br/> ... ...
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105 <br/> ... ...</div>
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106 <p>Example of CSV <strong>text</strong> file format containing fingerprints bit-vector string data:</p>
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107 <div class="OptionsBox">
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108 "CompoundID","PathLengthFingerprints"
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109 <br/> "Cmpd1","FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes
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110 <br/> :MinLength1:MaxLength8;1024;HexadecimalString;Ascending;9c8460989ec8a4
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111 <br/> 9913991a6603130b0a19e8051c89184414953800cc2151082844a20104280013086030
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112 <br/> 8e8204d402800831048940e44281c00060449a5000ac80c894114e006321264401..."
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113 <br/> ... ...
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114 <br/> ... ...</div>
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115 <p>The current release of MayaChemTools supports the following types of fingerprint
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116 bit-vector and vector strings:</p>
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117 <div class="OptionsBox">
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118 FingerprintsVector;AtomNeighborhoods:AtomicInvariantsAtomTypes:MinRadi
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119 <br/> us0:MaxRadius2;41;AlphaNumericalValues;ValuesString;NR0-C.X1.BO1.H3-AT
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120 <br/> C1:NR1-C.X3.BO3.H1-ATC1:NR2-C.X1.BO1.H3-ATC1:NR2-C.X3.BO4-ATC1 NR0-C.X
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121 <br/> 1.BO1.H3-ATC1:NR1-C.X3.BO3.H1-ATC1:NR2-C.X1.BO1.H3-ATC1:NR2-C.X3.BO4-A
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122 <br/> TC1 NR0-C.X2.BO2.H2-ATC1:NR1-C.X2.BO2.H2-ATC1:NR1-C.X3.BO3.H1-ATC1:NR2
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123 <br/> -C.X2.BO2.H2-ATC1:NR2-N.X3.BO3-ATC1:NR2-O.X1.BO1.H1-ATC1 NR0-C.X2.B...</div>
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124 <div class="OptionsBox">
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125 FingerprintsVector;AtomTypesCount:AtomicInvariantsAtomTypes:ArbitraryS
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126 <br/> ize;10;NumericalValues;IDsAndValuesString;C.X1.BO1.H3 C.X2.BO2.H2 C.X2
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127 <br/> .BO3.H1 C.X3.BO3.H1 C.X3.BO4 F.X1.BO1 N.X2.BO2.H1 N.X3.BO3 O.X1.BO1.H1
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128 <br/> O.X1.BO2;2 4 14 3 10 1 1 1 3 2</div>
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129 <div class="OptionsBox">
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130 FingerprintsVector;AtomTypesCount:SLogPAtomTypes:ArbitrarySize;16;Nume
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131 <br/> ricalValues;IDsAndValuesString;C1 C10 C11 C14 C18 C20 C21 C22 C5 CS F
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132 <br/> N11 N4 O10 O2 O9;5 1 1 1 14 4 2 1 2 2 1 1 1 1 3 1</div>
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133 <div class="OptionsBox">
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134 FingerprintsVector;AtomTypesCount:SLogPAtomTypes:FixedSize;67;OrderedN
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135 <br/> umericalValues;IDsAndValuesString;C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C
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136 <br/> 12 C13 C14 C15 C16 C17 C18 C19 C20 C21 C22 C23 C24 C25 C26 C27 CS N1 N
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137 <br/> 2 N3 N4 N5 N6 N7 N8 N9 N10 N11 N12 N13 N14 NS O1 O2 O3 O4 O5 O6 O7 O8
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138 <br/> O9 O10 O11 O12 OS F Cl Br I Hal P S1 S2 S3 Me1 Me2;5 0 0 0 2 0 0 0 0 1
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139 <br/> 1 0 0 1 0 0 0 14 0 4 2 1 0 0 0 0 0 2 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0...</div>
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140 <div class="OptionsBox">
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141 FingerprintsVector;EStateIndicies:ArbitrarySize;11;NumericalValues;IDs
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142 <br/> AndValuesString;SaaCH SaasC SaasN SdO SdssC SsCH3 SsF SsOH SssCH2 SssN
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143 <br/> H SsssCH;24.778 4.387 1.993 25.023 -1.435 3.975 14.006 29.759 -0.073 3
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144 <br/> .024 -2.270</div>
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145 <div class="OptionsBox">
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146 FingerprintsVector;EStateIndicies:FixedSize;87;OrderedNumericalValues;
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147 <br/> ValuesString;0 0 0 0 0 0 0 3.975 0 -0.073 0 0 24.778 -2.270 0 0 -1.435
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148 <br/> 4.387 0 0 0 0 0 0 3.024 0 0 0 0 0 0 0 1.993 0 29.759 25.023 0 0 0 0 1
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149 <br/> 4.006 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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150 <br/> 0 0 0 0 0 0 0 0 0 0 0 0 0 0</div>
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151 <div class="OptionsBox">
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152 FingerprintsVector;ExtendedConnectivity:AtomicInvariantsAtomTypes:Radi
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153 <br/> us2;60;AlphaNumericalValues;ValuesString;73555770 333564680 352413391
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154 <br/> 666191900 1001270906 1371674323 1481469939 1977749791 2006158649 21414
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155 <br/> 08799 49532520 64643108 79385615 96062769 273726379 564565671 85514103
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156 <br/> 5 906706094 988546669 1018231313 1032696425 1197507444 1331250018 1338
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157 <br/> 532734 1455473691 1607485225 1609687129 1631614296 1670251330 17303...</div>
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158 <div class="OptionsBox">
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159 FingerprintsVector;ExtendedConnectivityCount:AtomicInvariantsAtomTypes
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160 <br/> :Radius2;60;NumericalValues;IDsAndValuesString;73555770 333564680 3524
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161 <br/> 13391 666191900 1001270906 1371674323 1481469939 1977749791 2006158649
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162 <br/> 2141408799 49532520 64643108 79385615 96062769 273726379 564565671...;
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163 <br/> 3 2 1 1 14 1 2 10 4 3 1 1 1 1 2 1 2 1 1 1 2 3 1 1 2 1 3 3 8 2 2 2 6 2
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164 <br/> 1 2 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1</div>
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165 <div class="OptionsBox">
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166 FingerprintsBitVector;ExtendedConnectivityBits:AtomicInvariantsAtomTyp
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167 <br/> es:Radius2;1024;BinaryString;Ascending;0000000000000000000000000000100
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168 <br/> 0000000001010000000110000011000000000000100000000000000000000000100001
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169 <br/> 1000000110000000000000000000000000010011000000000000000000000000010000
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170 <br/> 0000000000000000000000000010000000000000000001000000000000000000000000
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171 <br/> 0000000000010000100001000000000000101000000000000000100000000000000...</div>
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172 <div class="OptionsBox">
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173 FingerprintsVector;ExtendedConnectivity:FunctionalClassAtomTypes:Radiu
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174 <br/> s2;57;AlphaNumericalValues;ValuesString;24769214 508787397 850393286 8
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175 <br/> 62102353 981185303 1231636850 1649386610 1941540674 263599683 32920567
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176 <br/> 1 571109041 639579325 683993318 723853089 810600886 885767127 90326012
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177 <br/> 7 958841485 981022393 1126908698 1152248391 1317567065 1421489994 1455
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178 <br/> 632544 1557272891 1826413669 1983319256 2015750777 2029559552 20404...</div>
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179 <div class="OptionsBox">
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180 FingerprintsVector;ExtendedConnectivity:EStateAtomTypes:Radius2;62;Alp
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181 <br/> haNumericalValues;ValuesString;25189973 528584866 662581668 671034184
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182 <br/> 926543080 1347067490 1738510057 1759600920 2034425745 2097234755 21450
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183 <br/> 44754 96779665 180364292 341712110 345278822 386540408 387387308 50430
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184 <br/> 1706 617094135 771528807 957666640 997798220 1158349170 1291258082 134
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185 <br/> 1138533 1395329837 1420277211 1479584608 1486476397 1487556246 1566...</div>
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186 <div class="OptionsBox">
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187 FingerprintsBitVector;MACCSKeyBits;166;BinaryString;Ascending;00000000
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188 <br/> 0000000000000000000000000000000001001000010010000000010010000000011100
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189 <br/> 0100101010111100011011000100110110000011011110100110111111111111011111
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190 <br/> 11111111111110111000</div>
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191 <div class="OptionsBox">
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192 FingerprintsBitVector;MACCSKeyBits;322;BinaryString;Ascending;11101011
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193 <br/> 1110011111100101111111000111101100110000000000000011100010000000000000
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194 <br/> 0000000000000000000000000000000000000000000000101000000000000000000000
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195 <br/> 0000000000000000000000000000000000000000000000000000000000000000000000
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196 <br/> 0000000000000000000000000000000000000011000000000000000000000000000000
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197 <br/> 0000000000000000000000000000000000000000</div>
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198 <div class="OptionsBox">
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199 FingerprintsVector;MACCSKeyCount;166;OrderedNumericalValues;ValuesStri
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200 <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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201 <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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202 <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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203 <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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204 <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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205 <div class="OptionsBox">
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206 FingerprintsVector;MACCSKeyCount;322;OrderedNumericalValues;ValuesStri
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207 <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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208 <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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209 <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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210 <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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211 <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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212 <div class="OptionsBox">
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213 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLeng
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214 <br/> th1:MaxLength8;1024;BinaryString;Ascending;001000010011010101011000110
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215 <br/> 0100010101011000101001011100110001000010001001101000001001001001001000
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216 <br/> 0010110100000111001001000001001010100100100000000011000000101001011100
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217 <br/> 0010000001000101010100000100111100110111011011011000000010110111001101
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218 <br/> 0101100011000000010001000011000010100011101100001000001000100000000...</div>
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219 <div class="OptionsBox">
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220 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength
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221 <br/> 1:MaxLength8;432;NumericalValues;IDsAndValuesPairsString;C.X1.BO1.H3 2
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222 <br/> C.X2.BO2.H2 4 C.X2.BO3.H1 14 C.X3.BO3.H1 3 C.X3.BO4 10 F.X1.BO1 1 N.X
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223 <br/> 2.BO2.H1 1 N.X3.BO3 1 O.X1.BO1.H1 3 O.X1.BO2 2 C.X1.BO1.H3C.X3.BO3.H1
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224 <br/> 2 C.X2.BO2.H2C.X2.BO2.H2 1 C.X2.BO2.H2C.X3.BO3.H1 4 C.X2.BO2.H2C.X3.BO
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225 <br/> 4 1 C.X2.BO2.H2N.X3.BO3 1 C.X2.BO3.H1:C.X2.BO3.H1 10 C.X2.BO3.H1:C....</div>
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226 <div class="OptionsBox">
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227 FingerprintsVector;PathLengthCount:MMFF94AtomTypes:MinLength1:MaxLengt
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228 <br/> h8;463;NumericalValues;IDsAndValuesPairsString;C5A 2 C5B 2 C=ON 1 CB 1
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229 <br/> 8 COO 1 CR 9 F 1 N5 1 NC=O 1 O=CN 1 O=CO 1 OC=O 1 OR 2 C5A:C5B 2 C5A:N
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230 <br/> 5 2 C5ACB 1 C5ACR 1 C5B:C5B 1 C5BC=ON 1 C5BCB 1 C=ON=O=CN 1 C=ONNC=O 1
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231 <br/> CB:CB 18 CBF 1 CBNC=O 1 COO=O=CO 1 COOCR 1 COOOC=O 1 CRCR 7 CRN5 1 CR
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232 <br/> OR 2 C5A:C5B:C5B 2 C5A:C5BC=ON 1 C5A:C5BCB 1 C5A:N5:C5A 1 C5A:N5CR ...</div>
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233 <div class="OptionsBox">
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234 FingerprintsVector;TopologicalAtomPairs:AtomicInvariantsAtomTypes:MinD
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235 <br/> istance1:MaxDistance10;223;NumericalValues;IDsAndValuesString;C.X1.BO1
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236 <br/> .H3-D1-C.X3.BO3.H1 C.X2.BO2.H2-D1-C.X2.BO2.H2 C.X2.BO2.H2-D1-C.X3.BO3.
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237 <br/> H1 C.X2.BO2.H2-D1-C.X3.BO4 C.X2.BO2.H2-D1-N.X3.BO3 C.X2.BO3.H1-D1-...;
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238 <br/> 2 1 4 1 1 10 8 1 2 6 1 2 2 1 2 1 2 2 1 2 1 5 1 10 12 2 2 1 2 1 9 1 3 1
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239 <br/> 1 1 2 2 1 3 6 1 6 14 2 2 2 3 1 3 1 8 2 2 1 3 2 6 1 2 2 5 1 3 1 23 1...</div>
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240 <div class="OptionsBox">
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241 FingerprintsVector;TopologicalAtomPairs:FunctionalClassAtomTypes:MinDi
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242 <br/> stance1:MaxDistance10;144;NumericalValues;IDsAndValuesString;Ar-D1-Ar
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243 <br/> Ar-D1-Ar.HBA Ar-D1-HBD Ar-D1-Hal Ar-D1-None Ar.HBA-D1-None HBA-D1-NI H
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244 <br/> BA-D1-None HBA.HBD-D1-NI HBA.HBD-D1-None HBD-D1-None NI-D1-None No...;
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245 <br/> 23 2 1 1 2 1 1 1 1 2 1 1 7 28 3 1 3 2 8 2 1 1 1 5 1 5 24 3 3 4 2 13 4
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246 <br/> 1 1 4 1 5 22 4 4 3 1 19 1 1 1 1 1 2 2 3 1 1 8 25 4 5 2 3 1 26 1 4 1 ...</div>
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247 <div class="OptionsBox">
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248 FingerprintsVector;TopologicalAtomTorsions:AtomicInvariantsAtomTypes;3
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249 <br/> 3;NumericalValues;IDsAndValuesString;C.X1.BO1.H3-C.X3.BO3.H1-C.X3.BO4-
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250 <br/> C.X3.BO4 C.X1.BO1.H3-C.X3.BO3.H1-C.X3.BO4-N.X3.BO3 C.X2.BO2.H2-C.X2.BO
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251 <br/> 2.H2-C.X3.BO3.H1-C.X2.BO2.H2 C.X2.BO2.H2-C.X2.BO2.H2-C.X3.BO3.H1-O...;
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252 <br/> 2 2 1 1 2 2 1 1 3 4 4 8 4 2 2 6 2 2 1 2 1 1 2 1 1 2 6 2 4 2 1 3 1</div>
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253 <div class="OptionsBox">
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254 FingerprintsVector;TopologicalAtomTorsions:EStateAtomTypes;36;Numerica
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255 <br/> lValues;IDsAndValuesString;aaCH-aaCH-aaCH-aaCH aaCH-aaCH-aaCH-aasC aaC
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256 <br/> H-aaCH-aasC-aaCH aaCH-aaCH-aasC-aasC aaCH-aaCH-aasC-sF aaCH-aaCH-aasC-
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257 <br/> ssNH aaCH-aasC-aasC-aasC aaCH-aasC-aasC-aasN aaCH-aasC-ssNH-dssC a...;
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258 <br/> 4 4 8 4 2 2 6 2 2 2 4 3 2 1 3 3 2 2 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2</div>
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259 <div class="OptionsBox">
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260 FingerprintsVector;TopologicalAtomTriplets:AtomicInvariantsAtomTypes:M
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261 <br/> inDistance1:MaxDistance10;3096;NumericalValues;IDsAndValuesString;C.X1
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262 <br/> .BO1.H3-D1-C.X1.BO1.H3-D1-C.X3.BO3.H1-D2 C.X1.BO1.H3-D1-C.X2.BO2.H2-D1
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263 <br/> 0-C.X3.BO4-D9 C.X1.BO1.H3-D1-C.X2.BO2.H2-D3-N.X3.BO3-D4 C.X1.BO1.H3-D1
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264 <br/> -C.X2.BO2.H2-D4-C.X2.BO2.H2-D5 C.X1.BO1.H3-D1-C.X2.BO2.H2-D6-C.X3....;
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265 <br/> 1 2 2 2 2 2 2 2 8 8 4 8 4 4 2 2 2 2 4 2 2 2 4 2 2 2 2 1 2 2 4 4 4 2 2
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266 <br/> 2 4 4 4 8 4 4 2 4 4 4 2 4 4 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 8...</div>
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267 <div class="OptionsBox">
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268 FingerprintsVector;TopologicalAtomTriplets:SYBYLAtomTypes:MinDistance1
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269 <br/> :MaxDistance10;2332;NumericalValues;IDsAndValuesString;C.2-D1-C.2-D9-C
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270 <br/> .3-D10 C.2-D1-C.2-D9-C.ar-D10 C.2-D1-C.3-D1-C.3-D2 C.2-D1-C.3-D10-C.3-
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271 <br/> D9 C.2-D1-C.3-D2-C.3-D3 C.2-D1-C.3-D2-C.ar-D3 C.2-D1-C.3-D3-C.3-D4 C.2
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272 <br/> -D1-C.3-D3-N.ar-D4 C.2-D1-C.3-D3-O.3-D2 C.2-D1-C.3-D4-C.3-D5 C.2-D1-C.
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273 <br/> 3-D5-C.3-D6 C.2-D1-C.3-D5-O.3-D4 C.2-D1-C.3-D6-C.3-D7 C.2-D1-C.3-D7...</div>
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274 <div class="OptionsBox">
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275 FingerprintsVector;TopologicalPharmacophoreAtomPairs:ArbitrarySize:Min
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276 <br/> Distance1:MaxDistance10;54;NumericalValues;IDsAndValuesString;H-D1-H H
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277 <br/> -D1-NI HBA-D1-NI HBD-D1-NI H-D2-H H-D2-HBA H-D2-HBD HBA-D2-HBA HBA-D2-
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278 <br/> HBD H-D3-H H-D3-HBA H-D3-HBD H-D3-NI HBA-D3-NI HBD-D3-NI H-D4-H H-D4-H
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279 <br/> BA H-D4-HBD HBA-D4-HBA HBA-D4-HBD HBD-D4-HBD H-D5-H H-D5-HBA H-D5-...;
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280 <br/> 18 1 2 1 22 12 8 1 2 18 6 3 1 1 1 22 13 6 5 7 2 28 9 5 1 1 1 36 16 10
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281 <br/> 3 4 1 37 10 8 1 35 10 9 3 3 1 28 7 7 4 18 16 12 5 1 2 1</div>
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282 <div class="OptionsBox">
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283 FingerprintsVector;TopologicalPharmacophoreAtomPairs:FixedSize:MinDist
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284 <br/> ance1:MaxDistance10;150;OrderedNumericalValues;ValuesString;18 0 0 1 0
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285 <br/> 0 0 2 0 0 1 0 0 0 0 22 12 8 0 0 1 2 0 0 0 0 0 0 0 0 18 6 3 1 0 0 0 1
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286 <br/> 0 0 1 0 0 0 0 22 13 6 0 0 5 7 0 0 2 0 0 0 0 0 28 9 5 1 0 0 0 1 0 0 1 0
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287 <br/> 0 0 0 36 16 10 0 0 3 4 0 0 1 0 0 0 0 0 37 10 8 0 0 0 0 1 0 0 0 0 0 0
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288 <br/> 0 35 10 9 0 0 3 3 0 0 1 0 0 0 0 0 28 7 7 4 0 0 0 0 0 0 0 0 0 0 0 18...</div>
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289 <div class="OptionsBox">
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290 FingerprintsVector;TopologicalPharmacophoreAtomTriplets:ArbitrarySize:
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291 <br/> MinDistance1:MaxDistance10;696;NumericalValues;IDsAndValuesString;Ar1-
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292 <br/> Ar1-Ar1 Ar1-Ar1-H1 Ar1-Ar1-HBA1 Ar1-Ar1-HBD1 Ar1-H1-H1 Ar1-H1-HBA1 Ar1
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293 <br/> -H1-HBD1 Ar1-HBA1-HBD1 H1-H1-H1 H1-H1-HBA1 H1-H1-HBD1 H1-HBA1-HBA1 H1-
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294 <br/> HBA1-HBD1 H1-HBA1-NI1 H1-HBD1-NI1 HBA1-HBA1-NI1 HBA1-HBD1-NI1 Ar1-...;
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295 <br/> 46 106 8 3 83 11 4 1 21 5 3 1 2 2 1 1 1 100 101 18 11 145 132 26 14 23
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296 <br/> 28 3 3 5 4 61 45 10 4 16 20 7 5 1 3 4 5 3 1 1 1 1 5 4 2 1 2 2 2 1 1 1
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297 <br/> 119 123 24 15 185 202 41 25 22 17 3 5 85 95 18 11 23 17 3 1 1 6 4 ...</div>
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298 <div class="OptionsBox">
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299 FingerprintsVector;TopologicalPharmacophoreAtomTriplets:FixedSize:MinD
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300 <br/> istance1:MaxDistance10;2692;OrderedNumericalValues;ValuesString;46 106
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301 <br/> 8 3 0 0 83 11 4 0 0 0 1 0 0 0 0 0 0 0 0 21 5 3 0 0 1 2 2 0 0 1 0 0 0
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302 <br/> 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 101 18 11 0 0 145 132 26
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303 <br/> 14 0 0 23 28 3 3 0 0 5 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 61 45 10 4 0
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304 <br/> 0 16 20 7 5 1 0 3 4 5 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 5 ...</div>
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305 <p>
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306 </p>
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307 <h2>FUNCTIONS</h2>
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308 <dl>
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309 <dt><strong><a name="getfingerprintsfiletype" class="item"><strong>GetFingerprintsFileType</strong></a></strong></dt>
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310 <dd>
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311 <div class="OptionsBox">
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312 $FileType = GetFingerprintsFileType($FileName);</div>
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313 <p>Returns fingerprints <strong>FileType</strong> of <em>FileName</em> determined using extension of file name.
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314 Possible <strong>FileType</strong> values: <em>FP, SD, Text</em>. Supported file name extensions for various
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315 file types are: <strong>FP</strong> - <em>fpf, fp</em>; <strong>SD</strong> - <em>sdf, sd</em>; <strong>Text</strong> - <em>csv, tsv</em>.</p>
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316 </dd>
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317 <dt><strong><a name="newfingerprintsfileio" class="item"><strong>NewFingerprintsFileIO</strong></a></strong></dt>
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318 <dd>
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319 <div class="OptionsBox">
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320 $FingerprintsFileIO = NewFingerprintsFileIO(%IOParameters);</div>
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321 <p>Using specified <em>IOParameters</em> property names and values hash, <strong>NewFingerprintsFileIO</strong>
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322 method creates a new object using appropriate fingerprints file IO class - <strong>FingerprintsFPFileIO,
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323 FingerprintsSDFileIO, or FingerprintsTextFileIO</strong> - and returns a reference to a newly created
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324 <strong>FingerprintsFileIO</strong> object.</p>
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325 <p>The <em>IOParameters</em> hash must contain <em>Name</em> and <em>Mode</em> as key/value pairs to create
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326 a new <strong>FingerprintsFileIO</strong> object.</p>
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327 <p>Based on type of file - <strong>FP, SD or Text</strong> - <strong>NewFingerprintsFileIO</strong> use <strong>new</strong> method
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328 from appropriate class - <strong>FingerprintsFPFileIO</strong> - along with <em>IOParameters</em> to create
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329 <strong>FingerprintsFileIO</strong> object.</p>
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330 </dd>
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331 <dt><strong><a name="readandprocessfingerpritsdata" class="item"><strong>ReadAndProcessFingerpritsData</strong></a></strong></dt>
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332 <dd>
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333 <div class="OptionsBox">
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334 ($CompoundIDsRef, $FingerprintsObjectRef) =
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335 ReadAndProcessFingerpritsData($FingerprintsFileIO);</div>
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336 <p>Processes fingerprints bit-vector and vector string data in a file using <em>FingerprintsFileIO</em>
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337 object and returns a references to arrays of <strong>CompoundIDs</strong> and <em>FingerprintsObjects</em>.</p>
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338 <p>The file open and close is automatically performed during processing.</p>
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339 </dd>
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340 </dl>
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341 <p>
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342 </p>
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343 <h2>AUTHOR</h2>
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344 <p><a href="mailto:msud@san.rr.com">Manish Sud</a></p>
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345 <p>
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346 </p>
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347 <h2>SEE ALSO</h2>
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348 <p><a href="./FingerprintsFPFileIO.html">FingerprintsFPFileIO.pm</a>, <a href="./FingerprintsSDFileIO.html">FingerprintsSDFileIO.pm</a>, <a href="./FingerprintsTextFileIO.html">FingerprintsTextFileIO.pm</a>
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349 </p>
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350 <p>
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351 </p>
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352 <h2>COPYRIGHT</h2>
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353 <p>Copyright (C) 2015 Manish Sud. All rights reserved.</p>
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354 <p>This file is part of MayaChemTools.</p>
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355 <p>MayaChemTools is free software; you can redistribute it and/or modify it under
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356 the terms of the GNU Lesser General Public License as published by the Free
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357 Software Foundation; either version 3 of the License, or (at your option)
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358 any later version.</p>
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359 <p> </p><p> </p><div class="DocNav">
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360 <table width="100%" border=0 cellpadding=0 cellspacing=2>
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361 <tr align="left" valign="top"><td width="33%" align="left"><a href="./FingerprintsBitVector.html" title="FingerprintsBitVector.html">Previous</a> <a href="./index.html" title="Table of Contents">TOC</a> <a href="./FingerprintsStringUtil.html" title="FingerprintsStringUtil.html">Next</a></td><td width="34%" align="middle"><strong>March 29, 2015</strong></td><td width="33%" align="right"><strong>Fingerprints::FingerprintsFileUtil.pm</strong></td></tr>
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362 </table>
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363 </div>
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364 <br />
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365 <center>
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366 <img src="../../images/h2o2.png">
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367 </center>
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368 </body>
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369 </html>
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