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3 <title>MayaChemTools:Documentation:Fingerprints::TopologicalAtomTorsionsFingerprints.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="./TopologicalAtomPairsFingerprints.html" title="TopologicalAtomPairsFingerprints.html">Previous</a> <a href="./index.html" title="Table of Contents">TOC</a> <a href="./TopologicalAtomTripletsFingerprints.html" title="TopologicalAtomTripletsFingerprints.html">Next</a></td><td width="34%" align="middle"><strong>Fingerprints::TopologicalAtomTorsionsFingerprints.pm</strong></td><td width="33%" align="right"><a href="././code/TopologicalAtomTorsionsFingerprints.html" title="View source code">Code</a> | <a href="./../pdf/TopologicalAtomTorsionsFingerprints.pdf" title="PDF US Letter Size">PDF</a> | <a href="./../pdfgreen/TopologicalAtomTorsionsFingerprints.pdf" title="PDF US Letter Size with narrow margins: www.changethemargins.com">PDFGreen</a> | <a href="./../pdfa4/TopologicalAtomTorsionsFingerprints.pdf" title="PDF A4 Size">PDFA4</a> | <a href="./../pdfa4green/TopologicalAtomTorsionsFingerprints.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>TopologicalAtomTorsionsFingerprints</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::TopologicalAtomTorsionsFingerprints;</p>
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26 <p>use Fingerprints::TopologicalAtomTorsionsFingerprints 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>TopologicalAtomTorsionsFingerprints</strong> class provides the following methods:</p>
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31 <p> <a href="#new">new</a>, <a href="#generatefingerprints">GenerateFingerprints</a>, <a href="#getatomtorsionsids">GetAtomTorsionsIDs</a>, <a href="#getdescription">GetDescription</a>
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32 , <a href="#setatomidentifiertype">SetAtomIdentifierType</a>, <a href="#setatomicinvariantstouse">SetAtomicInvariantsToUse</a>, <a href="#setfunctionalclassestouse">SetFunctionalClassesToUse</a>
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33 , <a href="#stringifytopologicalatomtorsionsfingerprints">StringifyTopologicalAtomTorsionsFingerprints</a>
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34 </p><p><strong>TopologicalAtomTorsionsFingerprints</strong> is derived from <strong>Fingerprints</strong> class which in turn
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35 is derived from <strong>ObjectProperty</strong> base class that provides methods not explicitly defined
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36 in <strong>TopologicalAtomTorsionsFingerprints</strong>, <strong>Fingerprints</strong> or <strong>ObjectProperty</strong> classes using Perl's
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37 AUTOLOAD functionality. These methods are generated on-the-fly for a specified object property:</p>
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38 <div class="OptionsBox">
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39 Set<PropertyName>(<PropertyValue>);
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40 <br/> $PropertyValue = Get<PropertyName>();
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41 <br/> Delete<PropertyName>();</div>
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42 <p>The current release of MayaChemTools supports generation of <strong>TopologicalAtomTorsionsFingerprints</strong>
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43 corresponding to following <strong>AtomtomIdentifierTypes</strong>:</p>
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44 <div class="OptionsBox">
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45 AtomicInvariantsAtomTypes, DREIDINGAtomTypes, EStateAtomTypes,
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46 <br/> FunctionalClassAtomTypes, MMFF94AtomTypes, SLogPAtomTypes,
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47 <br/> SYBYLAtomTypes, TPSAAtomTypes, UFFAtomTypes</div>
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48 <p>Based on the values specified for <strong>AtomIdentifierType</strong> along with other specified
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49 parameters such as <strong>AtomicInvariantsToUse</strong> and <strong>FunctionalClassesToUse</strong>, initial
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50 atom types are assigned to all non-hydrogen in a molecule. All unique atom torsions
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51 are identified and an atom torsion identifier is generated; the format of atom torsion identifier is:</p>
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52 <div class="OptionsBox">
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53 <AtomType1>-<AtomType2>-<AtomType3>-<AtomType4></div>
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54 <div class="OptionsBox">
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55 AtomType1, AtomType2, AtomType3, AtomTyp4: Assigned atom types</div>
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56 <div class="OptionsBox">
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57 where AtomType1 <= AtomType2 <= AtomType3 <= AtomType4</div>
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58 <p>The atom torsion identifiers for all unique atom torsions corresponding to non-hydrogen atoms constitute
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59 topological atom torsions fingerprints of the molecule.</p>
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60 <p>The current release of MayaChemTools generates the following types of topological atom torsions
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61 fingerprints vector strings:</p>
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62 <div class="OptionsBox">
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63 FingerprintsVector;TopologicalAtomTorsions:AtomicInvariantsAtomTypes;3
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64 <br/> 3;NumericalValues;IDsAndValuesString;C.X1.BO1.H3-C.X3.BO3.H1-C.X3.BO4-
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65 <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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66 <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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67 <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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68 <div class="OptionsBox">
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69 FingerprintsVector;TopologicalAtomTorsions:AtomicInvariantsAtomTypes;3
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70 <br/> 3;NumericalValues;IDsAndValuesPairsString;C.X1.BO1.H3-C.X3.BO3.H1-C.X3
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71 <br/> .BO4-C.X3.BO4 2 C.X1.BO1.H3-C.X3.BO3.H1-C.X3.BO4-N.X3.BO3 2 C.X2.BO2.H
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72 <br/> 2-C.X2.BO2.H2-C.X3.BO3.H1-C.X2.BO2.H2 1 C.X2.BO2.H2-C.X2.BO2.H2-C.X3.B
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73 <br/> O3.H1-O.X1.BO1.H1 1 C.X2.BO2.H2-C.X2.BO2.H2-N.X3.BO3-C.X3.BO4 2 C.X2.B
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74 <br/> O2.H2-C.X3.BO3.H1-C.X2.BO2.H2-C.X3.BO3.H1 2 C.X2.BO2.H2-C.X3.BO3.H1...</div>
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75 <div class="OptionsBox">
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76 FingerprintsVector;TopologicalAtomTorsions:DREIDINGAtomTypes;27;Numeri
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77 <br/> calValues;IDsAndValuesString;C_2-C_3-C_3-C_3 C_2-C_3-C_3-O_3 C_2-C_R-C
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78 <br/> _R-C_3 C_2-C_R-C_R-C_R C_2-C_R-C_R-N_R C_2-N_3-C_R-C_R C_3-C_3-C_2-O_2
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79 <br/> C_3-C_3-C_2-O_3 C_3-C_3-C_3-C_3 C_3-C_3-C_3-N_R C_3-C_3-C_3-O_3 C_...;
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80 <br/> 1 1 1 2 1 2 1 1 3 1 3 2 2 2 1 1 1 3 1 2 2 32 2 2 5 3 1</div>
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81 <div class="OptionsBox">
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82 FingerprintsVector;TopologicalAtomTorsions:EStateAtomTypes;36;Numerica
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83 <br/> lValues;IDsAndValuesString;aaCH-aaCH-aaCH-aaCH aaCH-aaCH-aaCH-aasC aaC
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84 <br/> H-aaCH-aasC-aaCH aaCH-aaCH-aasC-aasC aaCH-aaCH-aasC-sF aaCH-aaCH-aasC-
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85 <br/> ssNH aaCH-aasC-aasC-aasC aaCH-aasC-aasC-aasN aaCH-aasC-ssNH-dssC a...;
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86 <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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87 <div class="OptionsBox">
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88 FingerprintsVector;TopologicalAtomTorsions:FunctionalClassAtomTypes;26
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89 <br/> ;NumericalValues;IDsAndValuesString;Ar-Ar-Ar-Ar Ar-Ar-Ar-Ar.HBA Ar-Ar-
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90 <br/> Ar-HBD Ar-Ar-Ar-Hal Ar-Ar-Ar-None Ar-Ar-Ar.HBA-Ar Ar-Ar-Ar.HBA-None Ar
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91 <br/> -Ar-HBD-None Ar-Ar-None-HBA Ar-Ar-None-HBD Ar-Ar-None-None Ar-Ar.H...;
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92 <br/> 32 5 2 2 3 3 3 2 2 2 2 1 2 1 1 1 2 1 1 1 1 3 1 1 1 3</div>
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93 <div class="OptionsBox">
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94 FingerprintsVector;TopologicalAtomTorsions:MMFF94AtomTypes;43;Numerica
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95 <br/> lValues;IDsAndValuesString;C5A-C5B-C5B-C5A C5A-C5B-C5B-C=ON C5A-C5B-C5
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96 <br/> B-CB C5A-C5B-C=ON-NC=O C5A-C5B-C=ON-O=CN C5A-C5B-CB-CB C5A-CB-CB-CB C5
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97 <br/> A-N5-C5A-C5B C5A-N5-C5A-CB C5A-N5-C5A-CR C5A-N5-CR-CR C5B-C5A-CB-C...;
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98 <br/> 1 1 1 1 1 2 2 2 1 1 2 2 2 2 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 18 2 2 1 1
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99 <br/> 1 1 2 1 1 3 1 3</div>
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100 <div class="OptionsBox">
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101 FingerprintsVector;TopologicalAtomTorsions:SLogPAtomTypes;49;Numerical
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102 <br/> Values;IDsAndValuesPairsString;C1-C10-N11-C20 1 C1-C10-N11-C21 1 C1-C1
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103 <br/> 1-C21-C21 2 C1-C11-C21-N11 2 C1-CS-C1-C10 1 C1-CS-C1-C5 1 C1-CS-C1-CS
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104 <br/> 2 C10-C1-CS-O2 1 C10-N11-C20-C20 2 C10-N11-C21-C11 1 C10-N11-C21-C21 1
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105 <br/> C11-C21-C21-C20 1 C11-C21-C21-C5 1 C11-C21-N11-C20 1 C14-C18-C18-C20
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106 <br/> 2 C18-C14-C18-C18 2 C18-C18-C14-F 2 C18-C18-C18-C18 4 C18-C18-C18-C...</div>
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107 <div class="OptionsBox">
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108 FingerprintsVector;TopologicalAtomTorsions:SYBYLAtomTypes;26;Numerical
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109 <br/> Values;IDsAndValuesPairsString;C.2-C.3-C.3-C.3 1 C.2-C.3-C.3-O.3 1 C.2
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110 <br/> -C.ar-C.ar-C.3 1 C.2-C.ar-C.ar-C.ar 2 C.2-C.ar-C.ar-N.ar 1 C.2-N.am-C.
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111 <br/> ar-C.ar 2 C.3-C.3-C.2-O.co2 2 C.3-C.3-C.3-C.3 3 C.3-C.3-C.3-N.ar 1 C.3
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112 <br/> -C.3-C.3-O.3 3 C.3-C.3-C.ar-C.ar 2 C.3-C.3-C.ar-N.ar 2 C.3-C.3-N.ar-C.
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113 <br/> ar 2 C.3-C.ar-C.ar-C.ar 1 C.3-C.ar-N.ar-C.3 1 C.3-C.ar-N.ar-C.ar 1 ...</div>
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114 <div class="OptionsBox">
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115 FingerprintsVector;TopologicalAtomTorsions:TPSAAtomTypes;8;NumericalVa
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116 <br/> lues;IDsAndValuesPairsString;N21-None-None-None 9 N7-None-None-None 4
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117 <br/> None-N21-None-None 10 None-N7-None-None 3 None-N7-None-O3 1 None-None-
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118 <br/> None-None 44 None-None-None-O3 3 None-None-None-O4 5</div>
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119 <div class="OptionsBox">
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120 FingerprintsVector;TopologicalAtomTorsions:UFFAtomTypes;27;NumericalVa
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121 <br/> lues;IDsAndValuesPairsString;C_2-C_3-C_3-C_3 1 C_2-C_3-C_3-O_3 1 C_2-C
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122 <br/> _R-C_R-C_3 1 C_2-C_R-C_R-C_R 2 C_2-C_R-C_R-N_R 1 C_2-N_3-C_R-C_R 2 C_3
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123 <br/> -C_3-C_2-O_2 1 C_3-C_3-C_2-O_3 1 C_3-C_3-C_3-C_3 3 C_3-C_3-C_3-N_R 1 C
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124 <br/> _3-C_3-C_3-O_3 3 C_3-C_3-C_R-C_R 2 C_3-C_3-C_R-N_R 2 C_3-C_3-N_R-C_R 2
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125 C_3-C_R-C_R-C_R 1 C_3-C_R-N_R-C_3 1 C_3-C_R-N_R-C_R 1 C_3-N_R-C_R-...</div>
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126 <p>
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127 </p>
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128 <h2>METHODS</h2>
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129 <dl>
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130 <dt><strong><a name="new" class="item"><strong>new</strong></a></strong></dt>
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131 <dd>
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132 <div class="OptionsBox">
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133 $NewTopologicalAtomTorsionsFingerprints = new TopologicalAtomTorsionsFingerprints(
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134 %NamesAndValues);</div>
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135 <p>Using specified <em>TopologicalAtomTorsionsFingerprints</em> property names and values hash, <strong>new</strong>
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136 method creates a new object and returns a reference to newly created <strong>TopologicalAtomTorsionsFingerprints</strong>
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137 object. By default, the following properties are initialized:</p>
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138 <div class="OptionsBox">
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139 Molecule = ''
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140 <br/> Type = 'TopologicalAtomTorsions'
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141 <br/> AtomIdentifierType = ''
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142 <br/> AtomicInvariantsToUse = ['AS', 'X', 'BO', 'H', 'FC']
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143 <br/> FunctionalClassesToUse = ['HBD', 'HBA', 'PI', 'NI', 'Ar', 'Hal']</div>
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144 <p>Examples:</p>
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145 <div class="OptionsBox">
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146 $TopologicalAtomTorsionsFingerprints = new TopologicalAtomTorsionsFingerprints(
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147 'Molecule' => $Molecule,
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148 'AtomIdentifierType' =>
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149 'AtomicInvariantsAtomTypes');</div>
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150 <div class="OptionsBox">
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151 $TopologicalAtomTorsionsFingerprints = new TopologicalAtomTorsionsFingerprints(
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152 'Molecule' => $Molecule,
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153 'AtomIdentifierType' =>
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154 'AtomicInvariantsAtomTypes',
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155 'AtomicInvariantsToUse' =>
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156 ['AS', 'X', 'BO', 'H', 'FC'] );</div>
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157 <div class="OptionsBox">
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158 $TopologicalAtomTorsionsFingerprints = new TopologicalAtomTorsionsFingerprints(
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159 'Molecule' => $Molecule,
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160 'AtomIdentifierType' =>
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161 'DREIDINGAtomTypes');</div>
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162 <div class="OptionsBox">
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163 $TopologicalAtomTorsionsFingerprints = new TopologicalAtomTorsionsFingerprints(
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164 'Molecule' => $Molecule,
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165 'AtomIdentifierType' =>
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166 'SYBYLAtomTypes');</div>
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167 <div class="OptionsBox">
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168 $TopologicalAtomTorsionsFingerprints = new TopologicalAtomTorsionsFingerprints(
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169 'Molecule' => $Molecule,
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170 'AtomIdentifierType' =>
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171 'SLogPAtomTypes');</div>
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172 <div class="OptionsBox">
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173 $TopologicalAtomTorsionsFingerprints = new TopologicalAtomTorsionsFingerprints(
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174 'Molecule' => $Molecule,
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175 'AtomIdentifierType' =>
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176 'FunctionalClassAtomTypes',
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177 'FunctionalClassesToUse' =>
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178 ['HBD', 'HBA', 'PI', 'NI', 'Ar', 'Hal'] );</div>
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179 <div class="OptionsBox">
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180 $TopologicalAtomTorsionsFingerprints->GenerateFingerprints();
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181 <br/> print "$TopologicalAtomTorsionsFingerprints\n";</div>
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182 </dd>
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183 <dt><strong><a name="getdescription" class="item"><strong>GetDescription</strong></a></strong></dt>
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184 <dd>
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185 <div class="OptionsBox">
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186 $Description = $TopologicalAtomTorsionsFingerprints->GetDescription();</div>
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187 <p>Returns a string containing description of topological atom torsions fingerprints.</p>
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188 </dd>
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189 <dt><strong><a name="generatefingerprints" class="item"><strong>GenerateFingerprints</strong></a></strong></dt>
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190 <dd>
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191 <div class="OptionsBox">
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192 $TopologicalAtomTorsionsFingerprints->GenerateFingerprints();</div>
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193 <p>Generates topological atom torsions fingerprints and returns <em>TopologicalAtomTorsionsFingerprints</em>.</p>
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194 </dd>
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195 <dt><strong><a name="getatomtorsionsids" class="item"><strong>GetAtomTorsionsIDs</strong></a></strong></dt>
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196 <dd>
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197 <div class="OptionsBox">
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198 $AtomPairIDsRef = $TopologicalAtomTorsionsFingerprints->GetAtomTorsionsIDs();
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199 <br/> @AtomPairIDs = $TopologicalAtomTorsionsFingerprints->GetAtomTorsionsIDs();</div>
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200 <p>Returns atom torsion IDs corresponding to atom torsion count values in topological atom torsions
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201 fingerprints vector as an array or reference to an array.</p>
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202 </dd>
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203 <dt><strong><a name="setatomidentifiertype" class="item"><strong>SetAtomIdentifierType</strong></a></strong></dt>
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204 <dd>
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205 <div class="OptionsBox">
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206 $TopologicalAtomTorsionsFingerprints->SetAtomIdentifierType($IdentifierType);</div>
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207 <p>Sets atom <em>IdentifierType</em> to use during atom torsions fingerprints generation and
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208 returns <em>TopologicalAtomTorsionsFingerprints</em>.</p>
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209 <p>Possible values: <em>AtomicInvariantsAtomTypes, DREIDINGAtomTypes, EStateAtomTypes,
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210 FunctionalClassAtomTypes, MMFF94AtomTypes, SLogPAtomTypes, SYBYLAtomTypes,
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211 TPSAAtomTypes, UFFAtomTypes</em>.</p>
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212 </dd>
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213 <dt><strong><a name="setatomicinvariantstouse" class="item"><strong>SetAtomicInvariantsToUse</strong></a></strong></dt>
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214 <dd>
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215 <div class="OptionsBox">
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216 $TopologicalAtomTorsionsFingerprints->SetAtomicInvariantsToUse($ValuesRef);
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217 <br/> $TopologicalAtomTorsionsFingerprints->SetAtomicInvariantsToUse(@Values);</div>
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218 <p>Sets atomic invariants to use during <em>AtomicInvariantsAtomTypes</em> value of <em>AtomIdentifierType</em>
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219 for topological atom torsions fingerprints generation and returns <em>TopologicalAtomTorsionsFingerprints</em>.</p>
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220 <p>Possible values for atomic invariants are: <em>AS, X, BO, LBO, SB, DB, TB,
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221 H, Ar, RA, FC, MN, SM</em>. Default value: <em>AS,X,BO,H,FC</em>.</p>
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222 <p>The atomic invariants abbreviations correspond to:</p>
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223 <div class="OptionsBox">
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224 AS = Atom symbol corresponding to element symbol</div>
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225 <div class="OptionsBox">
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226 X<n> = Number of non-hydrogen atom neighbors or heavy atoms
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227 <br/> BO<n> = Sum of bond orders to non-hydrogen atom neighbors or heavy atoms
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228 <br/> LBO<n> = Largest bond order of non-hydrogen atom neighbors or heavy atoms
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229 <br/> SB<n> = Number of single bonds to non-hydrogen atom neighbors or heavy atoms
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230 <br/> DB<n> = Number of double bonds to non-hydrogen atom neighbors or heavy atoms
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231 <br/> TB<n> = Number of triple bonds to non-hydrogen atom neighbors or heavy atoms
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232 <br/> H<n> = Number of implicit and explicit hydrogens for atom
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233 <br/> Ar = Aromatic annotation indicating whether atom is aromatic
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234 <br/> RA = Ring atom annotation indicating whether atom is a ring
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235 <br/> FC<+n/-n> = Formal charge assigned to atom
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236 <br/> MN<n> = Mass number indicating isotope other than most abundant isotope
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237 <br/> SM<n> = Spin multiplicity of atom. Possible values: 1 (singlet), 2 (doublet) or
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238 3 (triplet)</div>
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239 <p>Atom type generated by AtomTypes::AtomicInvariantsAtomTypes class corresponds to:</p>
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240 <div class="OptionsBox">
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241 AS.X<n>.BO<n>.LBO<n>.<SB><n>.<DB><n>.<TB><n>.H<n>.Ar.RA.FC<+n/-n>.MN<n>.SM<n></div>
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242 <p>Except for AS which is a required atomic invariant in atom types, all other atomic invariants are
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243 optional. Atom type specification doesn't include atomic invariants with zero or undefined values.</p>
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244 <p>In addition to usage of abbreviations for specifying atomic invariants, the following descriptive words
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245 are also allowed:</p>
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246 <div class="OptionsBox">
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247 X : NumOfNonHydrogenAtomNeighbors or NumOfHeavyAtomNeighbors
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248 <br/> BO : SumOfBondOrdersToNonHydrogenAtoms or SumOfBondOrdersToHeavyAtoms
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249 <br/> LBO : LargestBondOrderToNonHydrogenAtoms or LargestBondOrderToHeavyAtoms
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250 <br/> SB : NumOfSingleBondsToNonHydrogenAtoms or NumOfSingleBondsToHeavyAtoms
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251 <br/> DB : NumOfDoubleBondsToNonHydrogenAtoms or NumOfDoubleBondsToHeavyAtoms
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252 <br/> TB : NumOfTripleBondsToNonHydrogenAtoms or NumOfTripleBondsToHeavyAtoms
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253 <br/> H : NumOfImplicitAndExplicitHydrogens
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254 <br/> Ar : Aromatic
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255 <br/> RA : RingAtom
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256 <br/> FC : FormalCharge
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257 <br/> MN : MassNumber
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258 <br/> SM : SpinMultiplicity</div>
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259 <p><em>AtomTypes::AtomicInvariantsAtomTypes</em> module is used to assign atomic invariant
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260 atom types.</p>
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261 </dd>
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262 <dt><strong><a name="setfunctionalclassestouse" class="item"><strong>SetFunctionalClassesToUse</strong></a></strong></dt>
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263 <dd>
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264 <div class="OptionsBox">
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265 $TopologicalTorsionsFingerprints->SetFunctionalClassesToUse($ValuesRef);
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266 <br/> $TopologicalTorsionsFingerprints->SetFunctionalClassesToUse(@Values);</div>
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267 <p>Sets functional classes invariants to use during <em>FunctionalClassAtomTypes</em> value of <em>AtomIdentifierType</em>
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268 for topological atom torsions fingerprints generation and returns <em>TopologicalAtomTorsionsFingerprints</em>.</p>
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269 <p>Possible values for atom functional classes are: <em>Ar, CA, H, HBA, HBD, Hal, NI, PI, RA</em>.
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270 Default value [ Ref 24 ]: <em>HBD,HBA,PI,NI,Ar,Hal</em>.</p>
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271 <p>The functional class abbreviations correspond to:</p>
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272 <div class="OptionsBox">
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273 HBD: HydrogenBondDonor
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274 <br/> HBA: HydrogenBondAcceptor
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275 <br/> PI : PositivelyIonizable
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276 <br/> NI : NegativelyIonizable
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277 <br/> Ar : Aromatic
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278 <br/> Hal : Halogen
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279 <br/> H : Hydrophobic
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280 <br/> RA : RingAtom
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281 <br/> CA : ChainAtom</div>
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282 <div class="OptionsBox">
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283 Functional class atom type specification for an atom corresponds to:</div>
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284 <div class="OptionsBox">
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285 Ar.CA.H.HBA.HBD.Hal.NI.PI.RA or None</div>
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286 <p><em>AtomTypes::FunctionalClassAtomTypes</em> module is used to assign functional class atom
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287 types. It uses following definitions [ Ref 60-61, Ref 65-66 ]:</p>
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288 <div class="OptionsBox">
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289 HydrogenBondDonor: NH, NH2, OH
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290 <br/> HydrogenBondAcceptor: N[!H], O
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291 <br/> PositivelyIonizable: +, NH2
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292 <br/> NegativelyIonizable: -, C(=O)OH, S(=O)OH, P(=O)OH</div>
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293 </dd>
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294 <dt><strong><a name="stringifytopologicalatomtorsionsfingerprints" class="item"><strong>StringifyTopologicalAtomTorsionsFingerprints</strong></a></strong></dt>
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295 <dd>
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296 <div class="OptionsBox">
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297 $String = $TopologicalAtomTorsionsFingerprints->
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298 StringifyTopologicalAtomTorsionsFingerprints();</div>
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299 <p>Returns a string containing information about <em>TopologicalAtomTorsionsFingerprints</em> object.</p>
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300 </dd>
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301 </dl>
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302 <p>
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303 </p>
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304 <h2>AUTHOR</h2>
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305 <p><a href="mailto:msud@san.rr.com">Manish Sud</a></p>
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306 <p>
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307 </p>
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308 <h2>SEE ALSO</h2>
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309 <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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310 <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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311 <a href="./MACCSKeys.html">MACCSKeys.pm</a>, <a href="./PathLengthFingerprints.html">PathLengthFingerprints.pm</a>, <a href="./TopologicalAtomPairsFingerprints.html">TopologicalAtomPairsFingerprints.pm</a>, 
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312 <a href="./TopologicalAtomTripletsFingerprints.html">TopologicalAtomTripletsFingerprints.pm</a>, <a href="./TopologicalPharmacophoreAtomPairsFingerprints.html">TopologicalPharmacophoreAtomPairsFingerprints.pm</a>, 
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313 <a href="./TopologicalPharmacophoreAtomTripletsFingerprints.html">TopologicalPharmacophoreAtomTripletsFingerprints.pm</a>
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314 </p>
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315 <p>
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316 </p>
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317 <h2>COPYRIGHT</h2>
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318 <p>Copyright (C) 2015 Manish Sud. All rights reserved.</p>
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319 <p>This file is part of MayaChemTools.</p>
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320 <p>MayaChemTools is free software; you can redistribute it and/or modify it under
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321 the terms of the GNU Lesser General Public License as published by the Free
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322 Software Foundation; either version 3 of the License, or (at your option)
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323 any later version.</p>
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324 <p> </p><p> </p><div class="DocNav">
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325 <table width="100%" border=0 cellpadding=0 cellspacing=2>
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326 <tr align="left" valign="top"><td width="33%" align="left"><a href="./TopologicalAtomPairsFingerprints.html" title="TopologicalAtomPairsFingerprints.html">Previous</a> <a href="./index.html" title="Table of Contents">TOC</a> <a href="./TopologicalAtomTripletsFingerprints.html" title="TopologicalAtomTripletsFingerprints.html">Next</a></td><td width="34%" align="middle"><strong>March 29, 2015</strong></td><td width="33%" align="right"><strong>Fingerprints::TopologicalAtomTorsionsFingerprints.pm</strong></td></tr>
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327 </table>
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328 </div>
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329 <br />
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330 <center>
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331 <img src="../../images/h2o2.png">
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332 </center>
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333 </body>
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334 </html>
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