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1 NAME
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2 FingerprintsFileUtil
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3
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4 SYNOPSIS
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5 use Fingerprints::FingerprintsFileUtil;
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6
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7 use Fingerprints::FingerprintsFileUtil qw(:all);
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8
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9 DESCRIPTION
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10 FingerprintsFileUtil module provides the following functions:
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11
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12 GetFingerprintsFileType, NewFingerprintsFileIO,
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13 ReadAndProcessFingerpritsData
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14
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15 FingerprintsFileUtil module provides function to handle fingerprints
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16 data strings in FP, SD and CSV/TSV text files present in one of the
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17 following two types: fingerprints bit-vectors and fingerprints vector
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18 strings
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19
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20 Example of FP file format containing fingerprints bit-vector string
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21 data:
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22
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23 #
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24 # Package = MayaChemTools 7.4
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25 # ReleaseDate = Oct 21, 2010
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26 #
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27 # TimeStamp = Mon Mar 7 15:14:01 2011
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28 #
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29 # FingerprintsStringType = FingerprintsBitVector
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30 #
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31 # Description = PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:...
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32 # Size = 1024
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33 # BitStringFormat = HexadecimalString
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34 # BitsOrder = Ascending
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35 #
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36 Cmpd1 9c8460989ec8a49913991a6603130b0a19e8051c89184414953800cc21510...
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37 Cmpd2 000000249400840040100042011001001980410c000000001010088001120...
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38 ... ...
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39 ... ..
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40
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41 Example of FP file format containing fingerprints vector string data:
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42
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43 #
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44 # Package = MayaChemTools 7.4
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45 # ReleaseDate = Oct 21, 2010
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46 #
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47 # TimeStamp = Mon Mar 7 15:14:01 2011
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48 #
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49 # FingerprintsStringType = FingerprintsVector
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50 #
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51 # Description = PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:...
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52 # VectorStringFormat = IDsAndValuesString
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53 # VectorValuesType = NumericalValues
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54 #
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55 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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56 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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57 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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58 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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59 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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60 O C CC=O CCCC CCCN CCCO CCNC CNC=N CNC=O CNCN CCCC=O CCCCC CCCCN CC...;
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61 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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62 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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63 ... ...
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64 ... ...
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65
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66 Example of SD file format containing fingerprints vector string data:
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67
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68 ... ...
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69 ... ...
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70 $$$$
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71 ... ...
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72 ... ...
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73 ... ...
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74 41 44 0 0 0 0 0 0 0 0999 V2000
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75 -3.3652 1.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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76 ... ...
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77 2 3 1 0 0 0 0
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78 ... ...
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79 M END
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80 > <CmpdID>
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81 Test
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82
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83 > <PathLengthFingerprints>
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84 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLengt
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85 h1:MaxLength8;1024;HexadecimalString;Ascending;9c8460989ec8a49913991a66
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86 03130b0a19e8051c89184414953800cc2151082844a201042800130860308e8204d4028
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87 00831048940e44281c00060449a5000ac80c894114e006321264401600846c050164462
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88 08190410805000304a10205b0100e04c0038ba0fad0209c0ca8b1200012268b61c0026a
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89 aa0660a11014a011d46
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90
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91 $$$$
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92 ... ...
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93 ... ...
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94
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95 Example of CSV text file format containing fingerprints bit-vector
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96 string data:
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97
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98 "CompoundID","PathLengthFingerprints"
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99 "Cmpd1","FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes
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100 :MinLength1:MaxLength8;1024;HexadecimalString;Ascending;9c8460989ec8a4
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101 9913991a6603130b0a19e8051c89184414953800cc2151082844a20104280013086030
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102 8e8204d402800831048940e44281c00060449a5000ac80c894114e006321264401..."
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103 ... ...
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104 ... ...
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105
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106 The current release of MayaChemTools supports the following types of
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107 fingerprint bit-vector and vector strings:
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108
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109 FingerprintsVector;AtomNeighborhoods:AtomicInvariantsAtomTypes:MinRadi
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110 us0:MaxRadius2;41;AlphaNumericalValues;ValuesString;NR0-C.X1.BO1.H3-AT
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111 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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112 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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113 TC1 NR0-C.X2.BO2.H2-ATC1:NR1-C.X2.BO2.H2-ATC1:NR1-C.X3.BO3.H1-ATC1:NR2
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114 -C.X2.BO2.H2-ATC1:NR2-N.X3.BO3-ATC1:NR2-O.X1.BO1.H1-ATC1 NR0-C.X2.B...
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115
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116 FingerprintsVector;AtomTypesCount:AtomicInvariantsAtomTypes:ArbitraryS
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117 ize;10;NumericalValues;IDsAndValuesString;C.X1.BO1.H3 C.X2.BO2.H2 C.X2
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118 .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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119 O.X1.BO2;2 4 14 3 10 1 1 1 3 2
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120
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121 FingerprintsVector;AtomTypesCount:SLogPAtomTypes:ArbitrarySize;16;Nume
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122 ricalValues;IDsAndValuesString;C1 C10 C11 C14 C18 C20 C21 C22 C5 CS F
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123 N11 N4 O10 O2 O9;5 1 1 1 14 4 2 1 2 2 1 1 1 1 3 1
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124
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125 FingerprintsVector;AtomTypesCount:SLogPAtomTypes:FixedSize;67;OrderedN
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126 umericalValues;IDsAndValuesString;C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C
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127 12 C13 C14 C15 C16 C17 C18 C19 C20 C21 C22 C23 C24 C25 C26 C27 CS N1 N
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128 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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129 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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130 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...
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131
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132 FingerprintsVector;EStateIndicies:ArbitrarySize;11;NumericalValues;IDs
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133 AndValuesString;SaaCH SaasC SaasN SdO SdssC SsCH3 SsF SsOH SssCH2 SssN
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134 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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135 .024 -2.270
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136
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137 FingerprintsVector;EStateIndicies:FixedSize;87;OrderedNumericalValues;
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138 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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139 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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140 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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141 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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142
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143 FingerprintsVector;ExtendedConnectivity:AtomicInvariantsAtomTypes:Radi
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144 us2;60;AlphaNumericalValues;ValuesString;73555770 333564680 352413391
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145 666191900 1001270906 1371674323 1481469939 1977749791 2006158649 21414
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146 08799 49532520 64643108 79385615 96062769 273726379 564565671 85514103
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147 5 906706094 988546669 1018231313 1032696425 1197507444 1331250018 1338
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148 532734 1455473691 1607485225 1609687129 1631614296 1670251330 17303...
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149
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150 FingerprintsVector;ExtendedConnectivityCount:AtomicInvariantsAtomTypes
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151 :Radius2;60;NumericalValues;IDsAndValuesString;73555770 333564680 3524
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152 13391 666191900 1001270906 1371674323 1481469939 1977749791 2006158649
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153 2141408799 49532520 64643108 79385615 96062769 273726379 564565671...;
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154 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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155 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
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156
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157 FingerprintsBitVector;ExtendedConnectivityBits:AtomicInvariantsAtomTyp
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158 es:Radius2;1024;BinaryString;Ascending;0000000000000000000000000000100
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159 0000000001010000000110000011000000000000100000000000000000000000100001
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160 1000000110000000000000000000000000010011000000000000000000000000010000
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161 0000000000000000000000000010000000000000000001000000000000000000000000
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162 0000000000010000100001000000000000101000000000000000100000000000000...
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163
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164 FingerprintsVector;ExtendedConnectivity:FunctionalClassAtomTypes:Radiu
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165 s2;57;AlphaNumericalValues;ValuesString;24769214 508787397 850393286 8
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166 62102353 981185303 1231636850 1649386610 1941540674 263599683 32920567
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167 1 571109041 639579325 683993318 723853089 810600886 885767127 90326012
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168 7 958841485 981022393 1126908698 1152248391 1317567065 1421489994 1455
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169 632544 1557272891 1826413669 1983319256 2015750777 2029559552 20404...
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170
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171 FingerprintsVector;ExtendedConnectivity:EStateAtomTypes:Radius2;62;Alp
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172 haNumericalValues;ValuesString;25189973 528584866 662581668 671034184
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173 926543080 1347067490 1738510057 1759600920 2034425745 2097234755 21450
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174 44754 96779665 180364292 341712110 345278822 386540408 387387308 50430
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175 1706 617094135 771528807 957666640 997798220 1158349170 1291258082 134
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176 1138533 1395329837 1420277211 1479584608 1486476397 1487556246 1566...
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177
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178 FingerprintsBitVector;MACCSKeyBits;166;BinaryString;Ascending;00000000
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179 0000000000000000000000000000000001001000010010000000010010000000011100
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180 0100101010111100011011000100110110000011011110100110111111111111011111
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181 11111111111110111000
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182
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183 FingerprintsBitVector;MACCSKeyBits;322;BinaryString;Ascending;11101011
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184 1110011111100101111111000111101100110000000000000011100010000000000000
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185 0000000000000000000000000000000000000000000000101000000000000000000000
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186 0000000000000000000000000000000000000000000000000000000000000000000000
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187 0000000000000000000000000000000000000011000000000000000000000000000000
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188 0000000000000000000000000000000000000000
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189
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190 FingerprintsVector;MACCSKeyCount;166;OrderedNumericalValues;ValuesStri
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191 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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192 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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193 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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194 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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195 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
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196
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197 FingerprintsVector;MACCSKeyCount;322;OrderedNumericalValues;ValuesStri
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198 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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199 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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200 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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201 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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202 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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203
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204 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLeng
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205 th1:MaxLength8;1024;BinaryString;Ascending;001000010011010101011000110
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206 0100010101011000101001011100110001000010001001101000001001001001001000
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207 0010110100000111001001000001001010100100100000000011000000101001011100
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208 0010000001000101010100000100111100110111011011011000000010110111001101
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209 0101100011000000010001000011000010100011101100001000001000100000000...
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210
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211 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength
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212 1:MaxLength8;432;NumericalValues;IDsAndValuesPairsString;C.X1.BO1.H3 2
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213 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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214 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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215 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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216 4 1 C.X2.BO2.H2N.X3.BO3 1 C.X2.BO3.H1:C.X2.BO3.H1 10 C.X2.BO3.H1:C....
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217
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218 FingerprintsVector;PathLengthCount:MMFF94AtomTypes:MinLength1:MaxLengt
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219 h8;463;NumericalValues;IDsAndValuesPairsString;C5A 2 C5B 2 C=ON 1 CB 1
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220 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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221 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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222 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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223 OR 2 C5A:C5B:C5B 2 C5A:C5BC=ON 1 C5A:C5BCB 1 C5A:N5:C5A 1 C5A:N5CR ...
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224
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225 FingerprintsVector;TopologicalAtomPairs:AtomicInvariantsAtomTypes:MinD
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226 istance1:MaxDistance10;223;NumericalValues;IDsAndValuesString;C.X1.BO1
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227 .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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228 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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229 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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230 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...
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231
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232 FingerprintsVector;TopologicalAtomPairs:FunctionalClassAtomTypes:MinDi
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233 stance1:MaxDistance10;144;NumericalValues;IDsAndValuesString;Ar-D1-Ar
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234 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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235 BA-D1-None HBA.HBD-D1-NI HBA.HBD-D1-None HBD-D1-None NI-D1-None No...;
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236 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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237 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 ...
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238
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239 FingerprintsVector;TopologicalAtomTorsions:AtomicInvariantsAtomTypes;3
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240 3;NumericalValues;IDsAndValuesString;C.X1.BO1.H3-C.X3.BO3.H1-C.X3.BO4-
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241 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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242 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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243 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
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244
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245 FingerprintsVector;TopologicalAtomTorsions:EStateAtomTypes;36;Numerica
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246 lValues;IDsAndValuesString;aaCH-aaCH-aaCH-aaCH aaCH-aaCH-aaCH-aasC aaC
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247 H-aaCH-aasC-aaCH aaCH-aaCH-aasC-aasC aaCH-aaCH-aasC-sF aaCH-aaCH-aasC-
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248 ssNH aaCH-aasC-aasC-aasC aaCH-aasC-aasC-aasN aaCH-aasC-ssNH-dssC a...;
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249 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
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250
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251 FingerprintsVector;TopologicalAtomTriplets:AtomicInvariantsAtomTypes:M
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252 inDistance1:MaxDistance10;3096;NumericalValues;IDsAndValuesString;C.X1
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253 .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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254 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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255 -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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256 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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257 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...
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258
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259 FingerprintsVector;TopologicalAtomTriplets:SYBYLAtomTypes:MinDistance1
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260 :MaxDistance10;2332;NumericalValues;IDsAndValuesString;C.2-D1-C.2-D9-C
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261 .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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262 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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263 -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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264 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...
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265
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266 FingerprintsVector;TopologicalPharmacophoreAtomPairs:ArbitrarySize:Min
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267 Distance1:MaxDistance10;54;NumericalValues;IDsAndValuesString;H-D1-H H
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268 -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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269 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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270 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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271 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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272 3 4 1 37 10 8 1 35 10 9 3 3 1 28 7 7 4 18 16 12 5 1 2 1
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273
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274 FingerprintsVector;TopologicalPharmacophoreAtomPairs:FixedSize:MinDist
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275 ance1:MaxDistance10;150;OrderedNumericalValues;ValuesString;18 0 0 1 0
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276 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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277 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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278 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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279 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...
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280
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281 FingerprintsVector;TopologicalPharmacophoreAtomTriplets:ArbitrarySize:
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282 MinDistance1:MaxDistance10;696;NumericalValues;IDsAndValuesString;Ar1-
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283 Ar1-Ar1 Ar1-Ar1-H1 Ar1-Ar1-HBA1 Ar1-Ar1-HBD1 Ar1-H1-H1 Ar1-H1-HBA1 Ar1
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284 -H1-HBD1 Ar1-HBA1-HBD1 H1-H1-H1 H1-H1-HBA1 H1-H1-HBD1 H1-HBA1-HBA1 H1-
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285 HBA1-HBD1 H1-HBA1-NI1 H1-HBD1-NI1 HBA1-HBA1-NI1 HBA1-HBD1-NI1 Ar1-...;
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286 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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287 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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288 119 123 24 15 185 202 41 25 22 17 3 5 85 95 18 11 23 17 3 1 1 6 4 ...
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289
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290 FingerprintsVector;TopologicalPharmacophoreAtomTriplets:FixedSize:MinD
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291 istance1:MaxDistance10;2692;OrderedNumericalValues;ValuesString;46 106
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292 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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293 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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294 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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295 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 ...
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296
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297 FUNCTIONS
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298 GetFingerprintsFileType
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299 $FileType = GetFingerprintsFileType($FileName);
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300
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301 Returns fingerprints FileType of *FileName* determined using
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302 extension of file name. Possible FileType values: *FP, SD, Text*.
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303 Supported file name extensions for various file types are: FP -
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304 *fpf, fp*; SD - *sdf, sd*; Text - *csv, tsv*.
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305
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306 NewFingerprintsFileIO
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307 $FingerprintsFileIO = NewFingerprintsFileIO(%IOParameters);
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308
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309 Using specified *IOParameters* property names and values hash,
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310 NewFingerprintsFileIO method creates a new object using appropriate
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311 fingerprints file IO class - FingerprintsFPFileIO,
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312 FingerprintsSDFileIO, or FingerprintsTextFileIO - and returns a
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313 reference to a newly created FingerprintsFileIO object.
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314
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315 The *IOParameters* hash must contain *Name* and *Mode* as key/value
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316 pairs to create a new FingerprintsFileIO object.
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317
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318 Based on type of file - FP, SD or Text - NewFingerprintsFileIO use
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319 new method from appropriate class - FingerprintsFPFileIO - along
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320 with *IOParameters* to create FingerprintsFileIO object.
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321
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322 ReadAndProcessFingerpritsData
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323 ($CompoundIDsRef, $FingerprintsObjectRef) =
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324 ReadAndProcessFingerpritsData($FingerprintsFileIO);
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325
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326 Processes fingerprints bit-vector and vector string data in a file
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327 using *FingerprintsFileIO* object and returns a references to arrays
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328 of CompoundIDs and *FingerprintsObjects*.
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329
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330 The file open and close is automatically performed during
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331 processing.
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332
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333 AUTHOR
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334 Manish Sud <msud@san.rr.com>
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335
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336 SEE ALSO
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337 FingerprintsFPFileIO.pm, FingerprintsSDFileIO.pm,
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338 FingerprintsTextFileIO.pm
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339
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340 COPYRIGHT
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341 Copyright (C) 2015 Manish Sud. All rights reserved.
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342
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343 This file is part of MayaChemTools.
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344
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345 MayaChemTools is free software; you can redistribute it and/or modify it
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346 under the terms of the GNU Lesser General Public License as published by
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347 the Free Software Foundation; either version 3 of the License, or (at
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348 your option) any later version.
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349
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