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<html> <head> <title>MayaChemTools:Documentation:Fingerprints::TopologicalAtomPairsFingerprints.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="./PathLengthFingerprints.html" title="PathLengthFingerprints.html">Previous</a> <a href="./index.html" title="Table of Contents">TOC</a> <a href="./TopologicalAtomTorsionsFingerprints.html" title="TopologicalAtomTorsionsFingerprints.html">Next</a></td><td width="34%" align="middle"><strong>Fingerprints::TopologicalAtomPairsFingerprints.pm</strong></td><td width="33%" align="right"><a href="././code/TopologicalAtomPairsFingerprints.html" title="View source code">Code</a> | <a href="./../pdf/TopologicalAtomPairsFingerprints.pdf" title="PDF US Letter Size">PDF</a> | <a href="./../pdfgreen/TopologicalAtomPairsFingerprints.pdf" title="PDF US Letter Size with narrow margins: www.changethemargins.com">PDFGreen</a> | <a href="./../pdfa4/TopologicalAtomPairsFingerprints.pdf" title="PDF A4 Size">PDFA4</a> | <a href="./../pdfa4green/TopologicalAtomPairsFingerprints.pdf" title="PDF A4 Size with narrow margins: www.changethemargins.com">PDFA4Green</a></td></tr> </table> </div> <p> </p> <h2>NAME</h2> <p>TopologicalAtomPairsFingerprints</p> <p> </p> <h2>SYNOPSIS</h2> <p>use Fingerprints::TopologicalAtomPairsFingerprints;</p> <p>use Fingerprints::TopologicalAtomPairsFingerprints qw(:all);</p> <p> </p> <h2>DESCRIPTION</h2> <p><strong>TopologicalAtomPairsFingerprints</strong> [ Ref 57, Ref 59, Ref 72 ] class provides the following methods:</p> <p> <a href="#new">new</a>, <a href="#generatefingerprints">GenerateFingerprints</a>, <a href="#getatompairids">GetAtomPairIDs</a>, <a href="#getdescription">GetDescription</a>, <a href="#setatomidentifiertype">SetAtomIdentifierType</a> , <a href="#setatomicinvariantstouse">SetAtomicInvariantsToUse</a>, <a href="#setfunctionalclassestouse">SetFunctionalClassesToUse</a>, <a href="#setmaxdistance">SetMaxDistance</a> , <a href="#setmindistance">SetMinDistance</a>, <a href="#stringifytopologicalatompairsfingerprints">StringifyTopologicalAtomPairsFingerprints</a> </p><p><strong>TopologicalAtomPairsFingerprints</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>TopologicalAtomPairsFingerprints</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>The current release of MayaChemTools supports generation of <strong>AtomTypesFingerpritns</strong> corresponding to following <strong>AtomtomIdentifierTypes</strong>:</p> <div class="OptionsBox"> AtomicInvariantsAtomTypes, DREIDINGAtomTypes, EStateAtomTypes, <br/> FunctionalClassAtomTypes, MMFF94AtomTypes, SLogPAtomTypes, <br/> SYBYLAtomTypes, TPSAAtomTypes, UFFAtomTypes</div> <p>Based on the values specified for <strong>AtomIdentifierType</strong> along with other specified parameters such as <strong>AtomicInvariantsToUse</strong> and <strong>FunctionalClassesToUse</strong>, initial atom types are assigned to all non-hydrogen atoms in a molecule. Using the distance matrix for the molecule and initial atom types assigned to non-hydrogen atoms, all unique atom pairs within <strong>MinDistance</strong> and <strong>MaxDistance</strong> are identified and counted. An atom pair identifier is generated for each unique atom pair; the format of atom pair identifier is:</p> <div class="OptionsBox"> <AtomType1>-D<n>-<AtomType2></div> <div class="OptionsBox"> AtomType1, AtomType2: Atom types assigned to atom1 and atom2 <br/> D: Distance between atom1 and atom2</div> <div class="OptionsBox"> where AtomType1 <= AtomType2</div> <p>The atom pair identifiers for all unique atom pairs corresponding to non-hydrogen atoms constitute topological atom pairs fingerprints of the molecule.</p> <p>The current release of MayaChemTools generates the following types of topological atom pairs fingerprints vector strings:</p> <div class="OptionsBox"> FingerprintsVector;TopologicalAtomPairs:AtomicInvariantsAtomTypes:MinD <br/> istance1:MaxDistance10;223;NumericalValues;IDsAndValuesString;C.X1.BO1 <br/> .H3-D1-C.X3.BO3.H1 C.X2.BO2.H2-D1-C.X2.BO2.H2 C.X2.BO2.H2-D1-C.X3.BO3. <br/> H1 C.X2.BO2.H2-D1-C.X3.BO4 C.X2.BO2.H2-D1-N.X3.BO3 C.X2.BO3.H1-D1-...; <br/> 2 1 4 1 1 10 8 1 2 6 1 2 2 1 2 1 2 2 1 2 1 5 1 10 12 2 2 1 2 1 9 1 3 1 <br/> 1 1 2 2 1 3 6 1 6 14 2 2 2 3 1 3 1 8 2 2 1 3 2 6 1 2 2 5 1 3 1 23 1...</div> <div class="OptionsBox"> FingerprintsVector;TopologicalAtomPairs:AtomicInvariantsAtomTypes:MinD <br/> istance1:MaxDistance10;223;NumericalValues;IDsAndValuesPairsString;C.X <br/> 1.BO1.H3-D1-C.X3.BO3.H1 2 C.X2.BO2.H2-D1-C.X2.BO2.H2 1 C.X2.BO2.H2-D1- <br/> C.X3.BO3.H1 4 C.X2.BO2.H2-D1-C.X3.BO4 1 C.X2.BO2.H2-D1-N.X3.BO3 1 C.X2 <br/> .BO3.H1-D1-C.X2.BO3.H1 10 C.X2.BO3.H1-D1-C.X3.BO4 8 C.X3.BO3.H1-D1-C.X <br/> 3.BO4 1 C.X3.BO3.H1-D1-O.X1.BO1.H1 2 C.X3.BO4-D1-C.X3.BO4 6 C.X3.BO...</div> <div class="OptionsBox"> FingerprintsVector;TopologicalAtomPairs:DREIDINGAtomTypes:MinDistance1 <br/> :MaxDistance10;157;NumericalValues;IDsAndValuesString;C_2-D1-C_3 C_2-D <br/> 1-C_R C_2-D1-N_3 C_2-D1-O_2 C_2-D1-O_3 C_3-D1-C_3 C_3-D1-C_R C_3-D1-N_ <br/> R C_3-D1-O_3 C_R-D1-C_R C_R-D1-F_ C_R-D1-N_3 C_R-D1-N_R C_2-D2-C_3 C_2 <br/> 1 1 1 2 1 7 1 1 2 23 1 1 2 1 3 5 5 2 1 5 28 2 3 3 1 1 1 2 4 1 1 4 9 3 <br/> 1 4 24 2 4 3 3 4 5 5 14 1 1 2 3 22 1 3 4 4 1 1 1 1 2 2 5 1 4 21 3 1...</div> <div class="OptionsBox"> FingerprintsVector;TopologicalAtomPairs:EStateAtomTypes:MinDistance1:M <br/> axDistance10;251;NumericalValues;IDsAndValuesString;aaCH-D1-aaCH aaCH- <br/> D1-aasC aasC-D1-aasC aasC-D1-aasN aasC-D1-dssC aasC-D1-sF aasC-D1-ssNH <br/> aasC-D1-sssCH aasN-D1-ssCH2 dO-D1-dssC dssC-D1-sOH dssC-D1-ssCH2 d...; <br/> 10 8 5 2 1 1 1 1 1 2 1 1 1 2 2 1 4 10 12 2 2 6 3 1 3 2 2 1 1 1 1 1 1 1 <br/> 1 1 5 2 1 1 6 12 2 2 2 2 6 1 3 2 2 5 2 2 1 2 1 1 1 1 1 1 3 1 3 19 2...</div> <div class="OptionsBox"> FingerprintsVector;TopologicalAtomPairs:FunctionalClassAtomTypes:MinDi <br/> stance1:MaxDistance10;144;NumericalValues;IDsAndValuesString;Ar-D1-Ar <br/> Ar-D1-Ar.HBA Ar-D1-HBD Ar-D1-Hal Ar-D1-None Ar.HBA-D1-None HBA-D1-NI H <br/> BA-D1-None HBA.HBD-D1-NI HBA.HBD-D1-None HBD-D1-None NI-D1-None No...; <br/> 23 2 1 1 2 1 1 1 1 2 1 1 7 28 3 1 3 2 8 2 1 1 1 5 1 5 24 3 3 4 2 13 4 <br/> 1 1 4 1 5 22 4 4 3 1 19 1 1 1 1 1 2 2 3 1 1 8 25 4 5 2 3 1 26 1 4 1 ...</div> <div class="OptionsBox"> FingerprintsVector;TopologicalAtomPairs:MMFF94AtomTypes:MinDistance1:M <br/> axDistance10;227;NumericalValues;IDsAndValuesPairsString;C5A-D1-C5B 2 <br/> C5A-D1-CB 1 C5A-D1-CR 1 C5A-D1-N5 2 C5B-D1-C5B 1 C5B-D1-C=ON 1 C5B-D1- <br/> CB 1 C=ON-D1-NC=O 1 C=ON-D1-O=CN 1 CB-D1-CB 18 CB-D1-F 1 CB-D1-NC=O 1 <br/> COO-D1-CR 1 COO-D1-O=CO 1 COO-D1-OC=O 1 CR-D1-CR 7 CR-D1-N5 1 CR-D1-OR <br/> 2 C5A-D2-C5A 1 C5A-D2-C5B 2 C5A-D2-C=ON 1 C5A-D2-CB 3 C5A-D2-CR 4 ...</div> <div class="OptionsBox"> FingerprintsVector;TopologicalAtomPairs:SLogPAtomTypes:MinDistance1:Ma <br/> xDistance10;329;NumericalValues;IDsAndValuesPairsString;C1-D1-C10 1 C1 <br/> -D1-C11 2 C1-D1-C5 1 C1-D1-CS 4 C10-D1-N11 1 C11-D1-C21 1 C14-D1-C18 2 <br/> C14-D1-F 1 C18-D1-C18 10 C18-D1-C20 4 C18-D1-C22 2 C20-D1-C20 3 C20-D <br/> 1-C21 1 C20-D1-N11 1 C21-D1-C21 1 C21-D1-C5 1 C21-D1-N11 1 C22-D1-N4 1 <br/> C5-D1-N4 1 C5-D1-O10 1 C5-D1-O2 1 C5-D1-O9 1 CS-D1-O2 2 C1-D2-C1 3...</div> <div class="OptionsBox"> FingerprintsVector;TopologicalAtomPairs:SYBYLAtomTypes:MinDistance1:Ma <br/> xDistance10;159;NumericalValues;IDsAndValuesPairsString;C.2-D1-C.3 1 C <br/> .2-D1-C.ar 1 C.2-D1-N.am 1 C.2-D1-O.2 1 C.2-D1-O.co2 2 C.3-D1-C.3 7 C. <br/> 3-D1-C.ar 1 C.3-D1-N.ar 1 C.3-D1-O.3 2 C.ar-D1-C.ar 23 C.ar-D1-F 1 C.a <br/> r-D1-N.am 1 C.ar-D1-N.ar 2 C.2-D2-C.3 1 C.2-D2-C.ar 3 C.3-D2-C.3 5 C.3 <br/> -D2-C.ar 5 C.3-D2-N.ar 2 C.3-D2-O.3 4 C.3-D2-O.co2 2 C.ar-D2-C.ar 2...</div> <div class="OptionsBox"> FingerprintsVector;TopologicalAtomPairs:TPSAAtomTypes:MinDistance1:Max <br/> Distance10;64;NumericalValues;IDsAndValuesPairsString;N21-D1-None 3 N7 <br/> -D1-None 2 None-D1-None 34 None-D1-O3 2 None-D1-O4 3 N21-D2-None 5 N7- <br/> D2-None 3 N7-D2-O3 1 None-D2-None 44 None-D2-O3 2 None-D2-O4 5 O3-D2-O <br/> 4 1 N21-D3-None 7 N7-D3-None 4 None-D3-None 45 None-D3-O3 4 None-D3-O4 <br/> 5 N21-D4-N7 1 N21-D4-None 5 N21-D4-O3 1 N21-D4-O4 1 N7-D4-None 4 N...</div> <div class="OptionsBox"> FingerprintsVector;TopologicalAtomPairs:UFFAtomTypes:MinDistance1:MaxD <br/> istance10;157;NumericalValues;IDsAndValuesPairsString;C_2-D1-C_3 1 C_2 <br/> -D1-C_R 1 C_2-D1-N_3 1 C_2-D1-O_2 2 C_2-D1-O_3 1 C_3-D1-C_3 7 C_3-D1-C <br/> _R 1 C_3-D1-N_R 1 C_3-D1-O_3 2 C_R-D1-C_R 23 C_R-D1-F_ 1 C_R-D1-N_3 1 <br/> C_R-D1-N_R 2 C_2-D2-C_3 1 C_2-D2-C_R 3 C_3-D2-C_3 5 C_3-D2-C_R 5 C_3-D <br/> 2-N_R 2 C_3-D2-O_2 1 C_3-D2-O_3 5 C_R-D2-C_R 28 C_R-D2-F_ 2 C_R-D2-...</div> <p> </p> <h2>METHODS</h2> <dl> <dt><strong><a name="new" class="item"><strong>new</strong></a></strong></dt> <dd> <div class="OptionsBox"> $NewTopologicalAtomPairsFingerprints = new TopologicalAtomPairsFingerprints( %NamesAndValues);</div> <p>Using specified <em>TopologicalAtomPairsFingerprints</em> property names and values hash, <strong>new</strong> method creates a new object and returns a reference to newly created <strong>TopologicalAtomPairsFingerprints</strong> object. By default, the following properties are initialized:</p> <div class="OptionsBox"> Molecule = '' <br/> Type = 'TopologicalAtomPairs' <br/> MinDistance = 1 <br/> MaxDistance = 10 <br/> AtomIdentifierType = '' <br/> AtomicInvariantsToUse = ['AS', 'X', 'BO', 'H', 'FC'] <br/> FunctionalClassesToUse = ['HBD', 'HBA', 'PI', 'NI', 'Ar', 'Hal']</div> <p>Examples:</p> <div class="OptionsBox"> $TopologicalAtomPairsFingerprints = new TopologicalAtomPairsFingerprints( 'Molecule' => $Molecule, 'AtomIdentifierType' => 'AtomicInvariantsAtomTypes');</div> <div class="OptionsBox"> $TopologicalAtomPairsFingerprints = new TopologicalAtomPairsFingerprints( 'Molecule' => $Molecule, 'MinDistance' => 1, 'MaxDistance' => 10, 'AtomIdentifierType' => 'AtomicInvariantsAtomTypes', 'AtomicInvariantsToUse' => ['AS', 'X', 'BO', 'H', 'FC'] );</div> <div class="OptionsBox"> $TopologicalAtomPairsFingerprints = new TopologicalAtomPairsFingerprints( 'Molecule' => $Molecule, 'AtomIdentifierType' => 'EStateAtomTypes');</div> <div class="OptionsBox"> $TopologicalAtomPairsFingerprints = new TopologicalAtomPairsFingerprints( 'Molecule' => $Molecule, 'AtomIdentifierType' => 'SLogPAtomTypes');</div> <div class="OptionsBox"> $TopologicalAtomPairsFingerprints = new TopologicalAtomPairsFingerprints( 'Molecule' => $Molecule, 'MinDistance' => 1, 'MaxDistance' => 10, 'AtomIdentifierType' => 'FunctionalClassAtomTypes', 'FunctionalClassesToUse' => ['HBD', 'HBA', 'PI', 'NI', 'Ar', 'Hal']);</div> <div class="OptionsBox"> $TopologicalAtomPairsFingerprints->GenerateFingerprints(); <br/> print "$TopologicalAtomPairsFingerprints\n";</div> </dd> <dt><strong><a name="getdescription" class="item"><strong>GetDescription</strong></a></strong></dt> <dd> <div class="OptionsBox"> $Description = $TopologicalAtomPairsFingerprints->GetDescription();</div> <p>Returns a string containing description of topological atom pairs fingerprints fingerprints.</p> </dd> <dt><strong><a name="generatefingerprints" class="item"><strong>GenerateFingerprints</strong></a></strong></dt> <dd> <div class="OptionsBox"> $TopologicalAtomPairsFingerprints->GenerateFingerprints();</div> <p>Generates topological atom pairs fingerprints and returns <em>TopologicalAtomPairsFingerprints</em>.</p> </dd> <dt><strong><a name="getatompairids" class="item"><strong>GetAtomPairIDs</strong></a></strong></dt> <dd> <div class="OptionsBox"> $AtomPairIDsRef = $TopologicalAtomPairsFingerprints->GetAtomPairIDs(); <br/> @AtomPairIDs = $TopologicalAtomPairsFingerprints->GetAtomPairIDs();</div> <p>Returns atom pair IDs corresponding to atom pairs count values in topological atom pairs fingerprints vector as an array or reference to an array.</p> </dd> <dt><strong><a name="setatomidentifiertype" class="item"><strong>SetAtomIdentifierType</strong></a></strong></dt> <dd> <div class="OptionsBox"> $TopologicalAtomPairsFingerprints->SetAtomIdentifierType($IdentifierType);</div> <p>Sets atom <em>IdentifierType</em> to use during atom pairs fingerprints generation and returns <em>TopologicalAtomPairsFingerprints</em>.</p> <p>Possible values: <em>AtomicInvariantsAtomTypes, DREIDINGAtomTypes, EStateAtomTypes, FunctionalClassAtomTypes, MMFF94AtomTypes, SLogPAtomTypes, SYBYLAtomTypes, TPSAAtomTypes, UFFAtomTypes</em>.</p> </dd> <dt><strong><a name="setatomicinvariantstouse" class="item"><strong>SetAtomicInvariantsToUse</strong></a></strong></dt> <dd> <div class="OptionsBox"> $TopologicalAtomPairsFingerprints->SetAtomicInvariantsToUse($ValuesRef); <br/> $TopologicalAtomPairsFingerprints->SetAtomicInvariantsToUse(@Values);</div> <p>Sets atomic invariants to use during <em>AtomicInvariantsAtomTypes</em> value of <em>AtomIdentifierType</em> for topological atom pairs fingerprints generation and returns <em>TopologicalAtomPairsFingerprints</em>.</p> <p>Possible values for atomic invariants are: <em>AS, X, BO, LBO, SB, DB, TB, H, Ar, RA, FC, MN, SM</em>. Default value: <em>AS,X,BO,H,FC</em>.</p> <p>The atomic invariants abbreviations correspond to:</p> <div class="OptionsBox"> AS = Atom symbol corresponding to element symbol</div> <div class="OptionsBox"> X<n> = Number of non-hydrogen atom neighbors or heavy atoms <br/> BO<n> = Sum of bond orders to non-hydrogen atom neighbors or heavy atoms <br/> LBO<n> = Largest bond order of non-hydrogen atom neighbors or heavy atoms <br/> SB<n> = Number of single bonds to non-hydrogen atom neighbors or heavy atoms <br/> DB<n> = Number of double bonds to non-hydrogen atom neighbors or heavy atoms <br/> TB<n> = Number of triple bonds to non-hydrogen atom neighbors or heavy atoms <br/> H<n> = Number of implicit and explicit hydrogens for atom <br/> Ar = Aromatic annotation indicating whether atom is aromatic <br/> RA = Ring atom annotation indicating whether atom is a ring <br/> FC<+n/-n> = Formal charge assigned to atom <br/> MN<n> = Mass number indicating isotope other than most abundant isotope <br/> SM<n> = Spin multiplicity of atom. Possible values: 1 (singlet), 2 (doublet) or 3 (triplet)</div> <p>Atom type generated by AtomTypes::AtomicInvariantsAtomTypes class corresponds to:</p> <div class="OptionsBox"> 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> <p>Except for AS which is a required atomic invariant in atom types, all other atomic invariants are optional. Atom type specification doesn't include atomic invariants with zero or undefined values.</p> <p>In addition to usage of abbreviations for specifying atomic invariants, the following descriptive words are also allowed:</p> <div class="OptionsBox"> X : NumOfNonHydrogenAtomNeighbors or NumOfHeavyAtomNeighbors <br/> BO : SumOfBondOrdersToNonHydrogenAtoms or SumOfBondOrdersToHeavyAtoms <br/> LBO : LargestBondOrderToNonHydrogenAtoms or LargestBondOrderToHeavyAtoms <br/> SB : NumOfSingleBondsToNonHydrogenAtoms or NumOfSingleBondsToHeavyAtoms <br/> DB : NumOfDoubleBondsToNonHydrogenAtoms or NumOfDoubleBondsToHeavyAtoms <br/> TB : NumOfTripleBondsToNonHydrogenAtoms or NumOfTripleBondsToHeavyAtoms <br/> H : NumOfImplicitAndExplicitHydrogens <br/> Ar : Aromatic <br/> RA : RingAtom <br/> FC : FormalCharge <br/> MN : MassNumber <br/> SM : SpinMultiplicity</div> <p><em>AtomTypes::AtomicInvariantsAtomTypes</em> module is used to assign atomic invariant atom types.</p> </dd> <dt><strong><a name="setfunctionalclassestouse" class="item"><strong>SetFunctionalClassesToUse</strong></a></strong></dt> <dd> <div class="OptionsBox"> $TopologicalAtomPairsFingerprints->SetFunctionalClassesToUse($ValuesRef); <br/> $TopologicalAtomPairsFingerprints->SetFunctionalClassesToUse(@Values);</div> <p>Sets functional classes invariants to use during <em>FunctionalClassAtomTypes</em> value of <em>AtomIdentifierType</em> for topological atom pairs fingerprints generation and returns <em>TopologicalAtomPairsFingerprints</em>.</p> <p>Possible values for atom functional classes are: <em>Ar, CA, H, HBA, HBD, Hal, NI, PI, RA</em>. Default value [ Ref 24 ]: <em>HBD,HBA,PI,NI,Ar,Hal</em>.</p> <p>The functional class 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> <div class="OptionsBox"> Functional class atom type specification for an atom corresponds to:</div> <div class="OptionsBox"> Ar.CA.H.HBA.HBD.Hal.NI.PI.RA or None</div> <p><em>AtomTypes::FunctionalClassAtomTypes</em> module is used to assign functional class 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="setmaxdistance" class="item"><strong>SetMaxDistance</strong></a></strong></dt> <dd> <div class="OptionsBox"> $TopologicalAtomPairsFingerprints->SetMaxDistance($Distance);</div> <p>Sets maximum distance to use during topological atom pairs fingerprints generation and returns <em>TopologicalAtomPairsFingerprints</em>.</p> </dd> <dt><strong><a name="setmindistance" class="item"><strong>SetMinDistance</strong></a></strong></dt> <dd> <div class="OptionsBox"> $TopologicalAtomPairsFingerprints->SetMinDistance($Distance);</div> <p>Sets minimum distance to use during topological atom pairs fingerprints generation and returns <em>TopologicalAtomPairsFingerprints</em>.</p> </dd> <dt><strong><a name="stringifytopologicalatompairsfingerprints" class="item"><strong>StringifyTopologicalAtomPairsFingerprints</strong></a></strong></dt> <dd> <div class="OptionsBox"> $String = $TopologicalAtomPairsFingerprints-> StringifyTopologicalAtomPairsFingerprints();</div> <p>Returns a string containing information about <em>TopologicalAtomPairsFingerprints</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="./TopologicalAtomTripletsFingerprints.html">TopologicalAtomTripletsFingerprints.pm</a>,  <a href="./TopologicalAtomTorsionsFingerprints.html">TopologicalAtomTorsionsFingerprints.pm</a>, <a href="./TopologicalPharmacophoreAtomPairsFingerprints.html">TopologicalPharmacophoreAtomPairsFingerprints.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="./PathLengthFingerprints.html" title="PathLengthFingerprints.html">Previous</a> <a href="./index.html" title="Table of Contents">TOC</a> <a href="./TopologicalAtomTorsionsFingerprints.html" title="TopologicalAtomTorsionsFingerprints.html">Next</a></td><td width="34%" align="middle"><strong>March 29, 2015</strong></td><td width="33%" align="right"><strong>Fingerprints::TopologicalAtomPairsFingerprints.pm</strong></td></tr> </table> </div> <br /> <center> <img src="../../images/h2o2.png"> </center> </body> </html>