Mercurial > repos > deepakjadmin > mayatool3_test3
view mayachemtools/docs/modules/html/TopologicalPharmacophoreAtomPairsFingerprints.html @ 0:73ae111cf86f draft
Uploaded
| author | deepakjadmin |
|---|---|
| date | Wed, 20 Jan 2016 11:55:01 -0500 |
| parents | |
| children |
line wrap: on
line source
<html> <head> <title>MayaChemTools:Documentation:Fingerprints::TopologicalPharmacophoreAtomPairsFingerprints.pm</title> <meta http-equiv="content-type" content="text/html;charset=utf-8"> <link rel="stylesheet" type="text/css" href="../../css/MayaChemTools.css"> </head> <body leftmargin="20" rightmargin="20" topmargin="10" bottommargin="10"> <br/> <center> <a href="http://www.mayachemtools.org" title="MayaChemTools Home"><img src="../../images/MayaChemToolsLogo.gif" border="0" alt="MayaChemTools"></a> </center> <br/> <div class="DocNav"> <table width="100%" border=0 cellpadding=0 cellspacing=2> <tr align="left" valign="top"><td width="33%" align="left"><a href="./TopologicalAtomTripletsFingerprints.html" title="TopologicalAtomTripletsFingerprints.html">Previous</a> <a href="./index.html" title="Table of Contents">TOC</a> <a href="./TopologicalPharmacophoreAtomTripletsFingerprints.html" title="TopologicalPharmacophoreAtomTripletsFingerprints.html">Next</a></td><td width="34%" align="middle"><strong>Fingerprints::TopologicalPharmacophoreAtomPairsFingerprints.pm</strong></td><td width="33%" align="right"><a href="././code/TopologicalPharmacophoreAtomPairsFingerprints.html" title="View source code">Code</a> | <a href="./../pdf/TopologicalPharmacophoreAtomPairsFingerprints.pdf" title="PDF US Letter Size">PDF</a> | <a href="./../pdfgreen/TopologicalPharmacophoreAtomPairsFingerprints.pdf" title="PDF US Letter Size with narrow margins: www.changethemargins.com">PDFGreen</a> | <a href="./../pdfa4/TopologicalPharmacophoreAtomPairsFingerprints.pdf" title="PDF A4 Size">PDFA4</a> | <a href="./../pdfa4green/TopologicalPharmacophoreAtomPairsFingerprints.pdf" title="PDF A4 Size with narrow margins: www.changethemargins.com">PDFA4Green</a></td></tr> </table> </div> <p> </p> <h2>NAME</h2> <p>TopologicalPharmacophoreAtomPairsFingerprints</p> <p> </p> <h2>SYNOPSIS</h2> <p>use Fingerprints::TopologicalPharmacophoreAtomPairsFingerprints;</p> <p>use Fingerprints::TopologicalPharmacophoreAtomPairsFingerprints qw(:all);</p> <p> </p> <h2>DESCRIPTION</h2> <p><strong>TopologicalPharmacophoreAtomPairsFingerprints</strong> [ Ref 60-62, Ref 65, Ref 68 ] class provides the following methods:</p> <p>new, GenerateFingerprints, GetDescription, GetAtomPairIDs, SetAtomTypesToUse, SetAtomTypesWeight, SetFuzzFactor, SetFuzzificationMethodology, SetFuzzificationMode, SetMaxDistance, SetMinDistance, SetNormalizationMethodology, SetValuesPrecision, StringifyTopologicalPharmacophoreAtomPairsFingerprints</p> <p><strong>TopologicalPharmacophoreAtomPairsFingerprints</strong> is derived from <strong>Fingerprints</strong> class which in turn is derived from <strong>ObjectProperty</strong> base class that provides methods not explicitly defined in <strong>TopologicalPharmacophoreAtomPairsFingerprints</strong>, <strong>Fingerprints</strong> or <strong>ObjectProperty</strong> classes using Perl's AUTOLOAD functionality. These methods are generated on-the-fly for a specified object property:</p> <div class="OptionsBox"> Set<PropertyName>(<PropertyValue>); <br/> $PropertyValue = Get<PropertyName>(); <br/> Delete<PropertyName>();</div> <p>Based on the values specified for <strong>AtomTypesToUse</strong>, pharmacophore atom types are assigned to all non-hydrogen atoms in a molecule and a distance matrix is generated. A pharmacophore atom pairs basis set is initialized for all unique possible pairs within <strong>MinDistance</strong> and <strong>MaxDistance</strong> range.</p> <div class="OptionsBox"> Let:</div> <div class="OptionsBox"> P = Valid pharmacophore atom type</div> <div class="OptionsBox"> Px = Pharmacophore atom type x <br/> Py = Pharmacophore atom type y</div> <div class="OptionsBox"> Dmin = Minimum distance corresponding to number of bonds between two atoms <br/> Dmax = Maximum distance corresponding to number of bonds between two atoms <br/> D = Distance corresponding to number of bonds between two atoms</div> <div class="OptionsBox"> Px-Dn-Py = Pharmacophore atom pair ID for atom types Px and Py at distance Dn</div> <div class="OptionsBox"> P = Number of pharmacophore atom types to consider <br/> PPDn = Number of possible unique pharmacophore atom pairs at a distance Dn</div> <div class="OptionsBox"> PPT = Total number of possible pharmacophore atom pairs at all distances between Dmin and Dmax</div> <div class="OptionsBox"> Then:</div> <div class="OptionsBox"> PPD = (P * (P - 1))/2 + P</div> <div class="OptionsBox"> PPT = ((Dmax - Dmin) + 1) * ((P * (P - 1))/2 + P) <br/> = ((Dmax - Dmin) + 1) * PPD</div> <div class="OptionsBox"> So for default values of Dmin = 1, Dmax = 10 and P = 5,</div> <div class="OptionsBox"> PPD = (5 * (5 - 1))/2 + 5 = 15 <br/> PPT = ((10 - 1) + 1) * 15 = 150</div> <div class="OptionsBox"> The pharmacophore atom pairs bais set includes 150 values.</div> <div class="OptionsBox"> The atom pair IDs correspond to:</div> <div class="OptionsBox"> Px-Dn-Py = Pharmacophore atom pair ID for atom types Px and Py at distance Dn</div> <div class="OptionsBox"> For example: H-D1-H, H-D2-HBA, PI-D5-PI and so on</div> <p>Using distance matrix and pharmacohore atom types, occurrence of unique pharmacohore atom pairs is counted. The contribution of each atom type to atom pair interaction is optionally weighted by specified <strong>AtomTypesWeight</strong> before assigning its count to appropriate distance bin. Based on <strong>NormalizationMethodology</strong> option, pharmacophore atom pairs count is optionally normalized. Additionally, pharmacohore atom pairs count is optionally fuzzified before or after the normalization controlled by values of <strong>FuzzifyAtomPairsCount</strong>, <strong>FuzzificationMode</strong>, <strong>FuzzificationMethodology</strong> and <strong>FuzzFactor</strong>.</p> <p>The final pharmacophore atom pairs count along with atom pair identifiers involving all non-hydrogen atoms, with optional normalization and fuzzification, constitute pharmacophore topological atom pairs fingerprints of the molecule.</p> <p>For <em>ArbitrarySize</em> value of <strong>AtomPairsSetSizeToUse</strong>, the fingerprint vector correspond to only those topological pharmacophore atom pairs which are present and have non-zero count. However, for <em>FixedSize</em> value of <strong>AtomPairsSetSizeToUse</strong>, the fingerprint vector contains all possible valid topological pharmacophore atom pairs with both zero and non-zero count values.</p> <p>The current release of MayaChemTools generates the following types of topological pharmacophore atom pairs fingerprints vector strings:</p> <div class="OptionsBox"> FingerprintsVector;TopologicalPharmacophoreAtomPairs:ArbitrarySize:Min <br/> Distance1:MaxDistance10;54;NumericalValues;IDsAndValuesString;H-D1-H H <br/> -D1-NI HBA-D1-NI HBD-D1-NI H-D2-H H-D2-HBA H-D2-HBD HBA-D2-HBA HBA-D2- <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 <br/> BA H-D4-HBD HBA-D4-HBA HBA-D4-HBD HBD-D4-HBD H-D5-H H-D5-HBA H-D5-...; <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 <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> <div class="OptionsBox"> FingerprintsVector;TopologicalPharmacophoreAtomPairs:FixedSize:MinDist <br/> ance1:MaxDistance10;150;OrderedNumericalValues;ValuesString;18 0 0 1 0 <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 <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 <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 <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> <div class="OptionsBox"> FingerprintsVector;TopologicalPharmacophoreAtomPairs:FixedSize:MinDist <br/> ance1:MaxDistance10;150;OrderedNumericalValues;IDsAndValuesString;H-D1 <br/> -H H-D1-HBA H-D1-HBD H-D1-NI H-D1-PI HBA-D1-HBA HBA-D1-HBD HBA-D1-NI H <br/> BA-D1-PI HBD-D1-HBD HBD-D1-NI HBD-D1-PI NI-D1-NI NI-D1-PI PI-D1-PI H-D <br/> 2-H H-D2-HBA H-D2-HBD H-D2-NI H-D2-PI HBA-D2-HBA HBA-D2-HBD HBA-D2...; <br/> 18 0 0 1 0 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 <br/> 1 0 0 0 1 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 <br/> 1 0 0 1 0 0 0 0 36 16 10 0 0 3 4 0 0 1 0 0 0 0</div> <p> </p> <h2>METHODS</h2> <dl> <dt><strong><a name="new" class="item"><strong>new</strong></a></strong></dt> <dd> <div class="OptionsBox"> $TPAPFP = new TopologicalPharmacophoreAtomPairsFingerprints( %NamesAndValues);</div> <p>Using specified <em>TopologicalPharmacophoreAtomPairsFingerprints</em> property names and values hash, <strong>new</strong> method creates a new object and returns a reference to newly created <strong>TopologicalPharmacophoreAtomPairsFingerprints</strong> object. By default, the following properties are initialized:</p> <div class="OptionsBox"> Molecule = '' <br/> Type = 'TopologicalPharmacophoreAtomPairs' <br/> MinDistance = 1 <br/> MaxDistance = 10 <br/> NormalizationMethodology = 'None' <br/> AtomTypesToUse = ['HBD', 'HBA', 'PI', 'NI', 'H']</div> <div class="OptionsBox"> FuzzifyAtomPairsCount = 0 <br/> FuzzificationMode = 'AfterNormalization' <br/> FuzzificationMethodology = 'FuzzyBinning' <br/> FuzzFactor = 0.15</div> <div class="OptionsBox"> ValuesPrecision = 2</div> <p>Examples:</p> <div class="OptionsBox"> $TPAPFP = new TopologicalPharmacophoreAtomPairsFingerprints( 'Molecule' => $Molecule);</div> <div class="OptionsBox"> $TPAPFP = new TopologicalPharmacophoreAtomPairsFingerprints( 'Molecule' => $Molecule, 'AtomPairsSetSizeToUse' => 'ArbitrarySize', 'MinDistance' => 1, 'MaxDistance' => 10, 'NormalizationMethodology' => 'None', 'AtomTypesToUse' => ['HBD', 'HBA', 'PI', 'NI', 'H'], 'FuzzifyAtomPairsCount' => 0);</div> <div class="OptionsBox"> $TPAPFP = new TopologicalPharmacophoreAtomPairsFingerprints( 'Molecule' => $Molecule, 'AtomPairsSetSizeToUse' => 'FizedSize', 'MinDistance' => 1, 'MaxDistance' => 10, 'NormalizationMethodology' => 'None', 'AtomTypesToUse' => ['HBD', 'HBA', 'PI', 'NI', 'H'], 'FuzzifyAtomPairsCount' => 1, 'FuzzificationMethodology' => 'FuzzyBinning', 'FuzzFactor' => 0.15, 'ValuesPrecision' => 2);</div> <div class="OptionsBox"> $TPAPFP->GenerateFingerprints(); <br/> print "$TPAPFP\n";</div> </dd> <dt><strong><a name="getdescription" class="item"><strong>GetDescription</strong></a></strong></dt> <dd> <div class="OptionsBox"> $Description = $TopologicalPharmacophoreAtomPairsFP->GetDescription();</div> <p>Returns a string containing description of topological pharmacophore atom pairs fingerprints.</p> </dd> <dt><strong><a name="generatefingerprints" class="item"><strong>GenerateFingerprints</strong></a></strong></dt> <dd> <div class="OptionsBox"> $TopologicalPharmacophoreAtomPairsFP->GenerateFingerprints();</div> <p>Generates topological pharmacophore atom pairs fingerprints and returns <em>TopologicalPharmacophoreAtomPairsFP</em>.</p> </dd> <dt><strong><a name="getatompairids" class="item"><strong>GetAtomPairIDs</strong></a></strong></dt> <dd> <div class="OptionsBox"> $AtomPairIDsRef = $TopologicalPharmacophoreAtomPairsFP->GetAtomPairIDs(); <br/> @AtomPairIDs = $TopologicalPharmacophoreAtomPairsFP->GetAtomPairIDs();</div> <p>Returns atom pair IDs corresponding to atom pairs count values in topological pharmacophore atom pairs fingerprints vector as an array or reference to an array.</p> </dd> <dt><strong><a name="setatompairssetsizetouse" class="item"><strong>SetAtomPairsSetSizeToUse</strong></a></strong></dt> <dd> <div class="OptionsBox"> $TopologicalPharmacophoreAtomPairsFP->SetAtomPairsSetSizeToUse($Values);</div> <p>Sets pharmacophore atom pairs set size to use for topological pharmacophore fingerprints generation and returns <em>TopologicalPharmacophoreAtomPairsFingerprints</em>.</p> <p>Possible values for pharmacophore atom pairs set size are: <em>ArbitrarySize, FizedSize</em>. Default value: <em>ArbitrarySize</em>.</p> <p>For <em>ArbitrarySize</em> value of <strong>AtomPairsSetSizeToUse</strong>, the fingerprint vector correspond to only those topological pharmacophore atom pairs which are present and have non-zero count. However, for <em>FixedSize</em> value of <strong>AtomPairsSetSizeToUse</strong>, the fingerprint vector contains all possible valid topological pharmacophore atom pairs with both zero and non-zero count values.</p> </dd> <dt><strong><a name="setatomtypestouse" class="item"><strong>SetAtomTypesToUse</strong></a></strong></dt> <dd> <div class="OptionsBox"> $TopologicalPharmacophoreAtomPairsFP->SetAtomTypesToUse($ValuesRef); <br/> $TopologicalPharmacophoreAtomPairsFP->SetAtomTypesToUse(@Values);</div> <p>Sets pharmacophore atom types to use for topological pharmacophore fingerprints generation and returns <em>TopologicalPharmacophoreAtomPairsFingerprints</em>.</p> <p>Possible values for pharmacophore atom types are: <em>Ar, CA, H, HBA, HBD, Hal, NI, PI, RA</em>. Default value [ Ref 60-62 ] : <em>HBD,HBA,PI,NI,H</em>.</p> <p>The pharmacophore atom types abbreviations correspond to:</p> <div class="OptionsBox"> HBD: HydrogenBondDonor <br/> HBA: HydrogenBondAcceptor <br/> PI : PositivelyIonizable <br/> NI : NegativelyIonizable <br/> Ar : Aromatic <br/> Hal : Halogen <br/> H : Hydrophobic <br/> RA : RingAtom <br/> CA : ChainAtom</div> <p><em>AtomTypes::FunctionalClassAtomTypes</em> module is used to assign pharmacophore atom types. It uses following definitions [ Ref 60-61, Ref 65-66 ]:</p> <div class="OptionsBox"> HydrogenBondDonor: NH, NH2, OH <br/> HydrogenBondAcceptor: N[!H], O <br/> PositivelyIonizable: +, NH2 <br/> NegativelyIonizable: -, C(=O)OH, S(=O)OH, P(=O)OH</div> </dd> <dt><strong><a name="setatomtypesweight" class="item"><strong>SetAtomTypesWeight</strong></a></strong></dt> <dd> <div class="OptionsBox"> $TopologicalPharmacophoreAtomPairsFP->SetAtomTypesWeight( <br/> %AtomTypesToWeight);</div> <p>Sets weights of specified pharmacophore atom types to use during calculation of their contribution to atom pair count and returns <em>TopologicalPharmacophoreAtomPairsFP</em>. Default values: <em>1 for each atom type</em>.</p> <p>The weight values allow to increase the importance of specific pharmacophore atom type in the generated fingerprints. A weight value of 0 for an atom type eliminates its contribution to atom pair count where as weight value of 2 doubles its contribution.</p> </dd> <dt><strong><a name="setfuzzfactor" class="item"><strong>SetFuzzFactor</strong></a></strong></dt> <dd> <div class="OptionsBox"> $TopologicalPharmacophoreAtomPairsFP->SetFuzzFactor($Value);</div> <p>Sets fuzz factor value to use during fuzzification of atom pairs count and returns <em>TopologicalPharmacophoreAtomPairsFP</em>. Default value: <em>0.15</em>.</p> <p>Valid values: For <em>FuzzyBinning</em> value of <strong>FuzzificationMethodology</strong>: <em>between 0 and 1.0</em>; For <em>FuzzyBinSmoothing</em> value of <strong>FuzzificationMethodology</strong>: <em>between 0 and 0.5</em>.</p> </dd> <dt><strong><a name="setfuzzificationmethodology" class="item"><strong>SetFuzzificationMethodology</strong></a></strong></dt> <dd> <div class="OptionsBox"> $TopologicalPharmacophoreAtomPairsFP->SetFuzzificationMethodology($Value);</div> <p>Sets fuzzification methodology to use for fuzzification of atom pairs count and returns <em>TopologicalPharmacophoreAtomPairsFP</em>. Default value: <em>FuzzyBinning</em>. Possible values: <em>FuzzyBinning | FuzzyBinSmoothing</em>.</p> <p>In conjunction with values for options <strong>FuzzifyAtomPairsCount</strong>, <strong>FuzzificationMode</strong> and <strong>FuzzFactor</strong>, <strong>FuzzificationMethodology</strong> option is used to fuzzify pharmacophore atom pairs count.</p> <p>Let:</p> <div class="OptionsBox"> Px = Pharmacophore atom type x <br/> Py = Pharmacophore atom type y <br/> PPxy = Pharmacophore atom pair between atom type Px and Py</div> <div class="OptionsBox"> PPxyDn = Pharmacophore atom pairs count between atom type Px and Py at distance Dn <br/> PPxyDn-1 = Pharmacophore atom pairs count between atom type Px and Py at distance Dn - 1 <br/> PPxyDn+1 = Pharmacophore atom pairs count between atom type Px and Py at distance Dn + 1</div> <div class="OptionsBox"> FF = FuzzFactor for FuzzyBinning and FuzzyBinSmoothing</div> <p>Then:</p> <p>For <em>FuzzyBinning</em>:</p> <div class="OptionsBox"> PPxyDn = PPxyDn (Unchanged)</div> <div class="OptionsBox"> PPxyDn-1 = PPxyDn-1 + PPxyDn * FF <br/> PPxyDn+1 = PPxyDn+1 + PPxyDn * FF</div> <p>For <em>FuzzyBinSmoothing</em>:</p> <div class="OptionsBox"> PPxyDn = PPxyDn - PPxyDn * 2FF for Dmin < Dn < Dmax <br/> PPxyDn = PPxyDn - PPxyDn * FF for Dn = Dmin or Dmax</div> <div class="OptionsBox"> PPxyDn-1 = PPxyDn-1 + PPxyDn * FF <br/> PPxyDn+1 = PPxyDn+1 + PPxyDn * FF</div> <p>In both fuzzification schemes, a value of 0 for FF implies no fuzzification of occurrence counts. A value of 1 during <em>FuzzyBinning</em> corresponds to maximum fuzzification of occurrence counts; however, a value of 1 during <em>FuzzyBinSmoothing</em> ends up completely distributing the value over the previous and next distance bins.</p> <p>So for default value of <strong>FuzzFactor</strong> (FF) 0.15, the occurrence count of pharmacohore atom pairs at distance Dn during FuzzyBinning is left unchanged and the counts at distances Dn -1 and Dn + 1 are incremented by PPxyDn * 0.15.</p> <p>And during <em>FuzzyBinSmoothing</em> the occurrence counts at Distance Dn is scaled back using multiplicative factor of (1 - 2*0.15) and the occurrence counts at distances Dn -1 and Dn + 1 are incremented by PPxyDn * 0.15. In other words, occurrence bin count is smoothed out by distributing it over the previous and next distance value.</p> </dd> <dt><strong><a name="setfuzzificationmode" class="item"><strong>SetFuzzificationMode</strong></a></strong></dt> <dd> <div class="OptionsBox"> $TopologicalPharmacophoreAtomPairsFP->SetFuzzificationMode($Value);</div> <p>Sets fuzzification mode to use for fuzzification of atom pairs count and returns <em>TopologicalPharmacophoreAtomPairsFP</em>. Default value: <em>AfterNormalization</em>. Possible values: <em>BeforeNormalization | AfterNormalization</em>.</p> </dd> <dt><strong><a name="setmaxdistance" class="item"><strong>SetMaxDistance</strong></a></strong></dt> <dd> <div class="OptionsBox"> $TopologicalPharmacophoreAtomPairsFP->SetMaxDistance($Value);</div> <p>Sets maximum bond distance between atom pairs for generating topological pharmacophore atom pairs fingerprints and returns <em>TopologicalPharmacophoreAtomPairsFP</em>.</p> </dd> <dt><strong><a name="setmindistance" class="item"><strong>SetMinDistance</strong></a></strong></dt> <dd> <div class="OptionsBox"> $TopologicalPharmacophoreAtomPairsFP->SetMinDistance($Value);</div> <p>Sets minimum bond distance between atom pairs for generating topological pharmacophore atom pairs fingerprints and returns <em>TopologicalPharmacophoreAtomPairsFP</em>.</p> </dd> <dt><strong><a name="setnormalizationmethodology" class="item"><strong>SetNormalizationMethodology</strong></a></strong></dt> <dd> <div class="OptionsBox"> $TopologicalPharmacophoreAtomPairsFP->SetNormalizationMethodology($Value);</div> <p>Sets normalization methodology to use for scaling the occurrence count of pharmacophore atom pairs within specified distance range and returns <em>TopologicalPharmacophoreAtomPairsFP</em>. Default value: <em>None</em>. Possible values: <em>None, ByHeavyAtomsCount or ByAtomTypesCount</em>.</p> </dd> <dt><strong><a name="setvaluesprecision" class="item"><strong>SetValuesPrecision</strong></a></strong></dt> <dd> <div class="OptionsBox"> $TopologicalPharmacophoreAtomPairsFP->SetValuesPrecision($Value);</div> <p>Sets precision of atom pairs count real values which might be generated after normalization or fuzzification and returns <em>TopologicalPharmacophoreAtomPairsFP</em>. Default: up to <em>2</em> decimal places.</p> </dd> <dt><strong><a name="stringifytopologicalpharmacophoreatompairsfingerprints" class="item"><strong>StringifyTopologicalPharmacophoreAtomPairsFingerprints</strong></a></strong></dt> <dd> <div class="OptionsBox"> $String = $TopologicalPharmacophoreAtomPairsFP-> StringifyTopologicalPharmacophoreAtomPairsFingerprints();</div> <p>Returns a string containing information about <em>TopologicalPharmacophoreAtomPairsFingerprints</em> object.</p> </dd> </dl> <p> </p> <h2>AUTHOR</h2> <p><a href="mailto:msud@san.rr.com">Manish Sud</a></p> <p> </p> <h2>SEE ALSO</h2> <p><a href="./Fingerprints.html">Fingerprints.pm</a>, <a href="./FingerprintsStringUtil.html">FingerprintsStringUtil.pm</a>, <a href="./AtomNeighborhoodsFingerprints.html">AtomNeighborhoodsFingerprints.pm</a>,  <a href="./AtomTypesFingerprints.html">AtomTypesFingerprints.pm</a>, <a href="./EStateIndiciesFingerprints.html">EStateIndiciesFingerprints.pm</a>, <a href="./ExtendedConnectivityFingerprints.html">ExtendedConnectivityFingerprints.pm</a>,  <a href="./MACCSKeys.html">MACCSKeys.pm</a>, <a href="./PathLengthFingerprints.html">PathLengthFingerprints.pm</a>, <a href="./TopologicalAtomPairsFingerprints.html">TopologicalAtomPairsFingerprints.pm</a>,  <a href="./TopologicalAtomTripletsFingerprints.html">TopologicalAtomTripletsFingerprints.pm</a>, <a href="./TopologicalAtomTorsionsFingerprints.html">TopologicalAtomTorsionsFingerprints.pm</a>,  <a href="./TopologicalPharmacophoreAtomTripletsFingerprints.html">TopologicalPharmacophoreAtomTripletsFingerprints.pm</a> </p> <p> </p> <h2>COPYRIGHT</h2> <p>Copyright (C) 2015 Manish Sud. All rights reserved.</p> <p>This file is part of MayaChemTools.</p> <p>MayaChemTools is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version.</p> <p> </p><p> </p><div class="DocNav"> <table width="100%" border=0 cellpadding=0 cellspacing=2> <tr align="left" valign="top"><td width="33%" align="left"><a href="./TopologicalAtomTripletsFingerprints.html" title="TopologicalAtomTripletsFingerprints.html">Previous</a> <a href="./index.html" title="Table of Contents">TOC</a> <a href="./TopologicalPharmacophoreAtomTripletsFingerprints.html" title="TopologicalPharmacophoreAtomTripletsFingerprints.html">Next</a></td><td width="34%" align="middle"><strong>March 29, 2015</strong></td><td width="33%" align="right"><strong>Fingerprints::TopologicalPharmacophoreAtomPairsFingerprints.pm</strong></td></tr> </table> </div> <br /> <center> <img src="../../images/h2o2.png"> </center> </body> </html>