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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/mayachemtools/docs/modules/html/MolecularComplexityDescriptors.html Wed Jan 20 11:55:01 2016 -0500 @@ -0,0 +1,392 @@ +<html> +<head> +<title>MayaChemTools:Documentation:MolecularDescriptors::MolecularComplexityDescriptors.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="./HydrogenBondsDescriptors.html" title="HydrogenBondsDescriptors.html">Previous</a> <a href="./index.html" title="Table of Contents">TOC</a> <a href="./MolecularDescriptors.html" title="MolecularDescriptors.html">Next</a></td><td width="34%" align="middle"><strong>MolecularDescriptors::MolecularComplexityDescriptors.pm</strong></td><td width="33%" align="right"><a href="././code/MolecularComplexityDescriptors.html" title="View source code">Code</a> | <a href="./../pdf/MolecularComplexityDescriptors.pdf" title="PDF US Letter Size">PDF</a> | <a href="./../pdfgreen/MolecularComplexityDescriptors.pdf" title="PDF US Letter Size with narrow margins: www.changethemargins.com">PDFGreen</a> | <a href="./../pdfa4/MolecularComplexityDescriptors.pdf" title="PDF A4 Size">PDFA4</a> | <a href="./../pdfa4green/MolecularComplexityDescriptors.pdf" title="PDF A4 Size with narrow margins: www.changethemargins.com">PDFA4Green</a></td></tr> +</table> +</div> +<p> +</p> +<h2>NAME</h2> +<p>MolecularComplexityDescriptors</p> +<p> +</p> +<h2>SYNOPSIS</h2> +<p>use MolecularDescriptors::MolecularComplexityDescriptors;</p> +<p>use MolecularDescriptors::MolecularComplexityDescriptors qw(:all);</p> +<p> +</p> +<h2>DESCRIPTION</h2> +<p><strong>MolecularComplexityDescriptors</strong> class provides the following methods:</p> +<p> <a href="#new">new</a>, <a href="#generatedescriptors">GenerateDescriptors</a>, <a href="#getdescriptornames">GetDescriptorNames</a> +, <a href="#getmolecularcomplexitytypeabbreviation">GetMolecularComplexityTypeAbbreviation</a>, <a href="#maccskeyssize">MACCSKeysSize</a>, <a href="#setatomidentifiertype">SetAtomIdentifierType</a> +, <a href="#setatomicinvariantstouse">SetAtomicInvariantsToUse</a>, <a href="#setdistancebinsize">SetDistanceBinSize</a>, <a href="#setfunctionalclassestouse">SetFunctionalClassesToUse</a> +, <a href="#setmaxdistance">SetMaxDistance</a>, <a href="#setmaxpathlength">SetMaxPathLength</a>, <a href="#setmindistance">SetMinDistance</a>, <a href="#setminpathlength">SetMinPathLength</a> +, <a href="#setmolecularcomplexitytype">SetMolecularComplexityType</a>, <a href="#setneighborhoodradius">SetNeighborhoodRadius</a>, <a href="#setnormalizationmethodology">SetNormalizationMethodology</a> +, <a href="#stringifymolecularcomplexitydescriptors">StringifyMolecularComplexityDescriptors</a> +</p><p><strong>MolecularComplexityDescriptors</strong> is derived from <strong>MolecularDescriptors</strong> class which in turn +is derived from <strong>ObjectProperty</strong> base class that provides methods not explicitly defined +in <strong>MolecularComplexityDescriptors</strong>, <strong>MolecularDescriptors</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 calculation of molecular complexity using +<em>MolecularComplexityType</em> parameter corresponding to number of bits-set or unique +keys [ Ref 117-119 ] in molecular fingerprints. The valid values for <em>MolecularComplexityType</em> +are:</p> +<div class="OptionsBox"> + AtomTypesFingerprints +<br/> ExtendedConnectivityFingerprints +<br/> MACCSKeys +<br/> PathLengthFingerprints +<br/> TopologicalAtomPairsFingerprints +<br/> TopologicalAtomTripletsFingerprints +<br/> TopologicalAtomTorsionsFingerprints +<br/> TopologicalPharmacophoreAtomPairsFingerprints +<br/> TopologicalPharmacophoreAtomTripletsFingerprints</div> +<p>Default value for <em>MolecularComplexityType</em>: <em>MACCSKeys</em>.</p> +<p><em>AtomIdentifierType</em> parameter name corresponds to atom types used during generation of +fingerprints. The valid values for <em>AtomIdentifierType</em> are: <em>AtomicInvariantsAtomTypes, +DREIDINGAtomTypes, EStateAtomTypes, FunctionalClassAtomTypes, MMFF94AtomTypes, +SLogPAtomTypes, SYBYLAtomTypes, TPSAAtomTypes, UFFAtomTypes</em>. <em>AtomicInvariantsAtomTypes</em> +is not supported for following values of <em>MolecularComplexityType</em>: <em>MACCSKeys, +TopologicalPharmacophoreAtomPairsFingerprints, TopologicalPharmacophoreAtomTripletsFingerprints</em>. +<em>FunctionalClassAtomTypes</em> is the only valid value of <em>AtomIdentifierType</em> for topological +pharmacophore fingerprints.</p> +<p>Default value for <em>AtomIdentifierType</em>: <em>AtomicInvariantsAtomTypes</em> for all fingerprints; +<em>FunctionalClassAtomTypes</em> for topological pharmacophore fingerprints.</p> +<p><em>AtomicInvariantsToUse</em> parameter name and values are used during <em>AtomicInvariantsAtomTypes</em> +value of parameter <em>AtomIdentifierType</em>. It's a list of space separated valid atomic invariant atom types.</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 for <em>AtomicInvariantsToUse</em> parameter are set differently for different fingerprints +using <em>MolecularComplexityType</em> parameter as shown below:</p> +<div class="OptionsBox"> + MolecularComplexityType AtomicInvariantsToUse</div> +<div class="OptionsBox"> + AtomTypesFingerprints AS X BO H FC +<br/> TopologicalAtomPairsFingerprints AS X BO H FC +<br/> TopologicalAtomTripletsFingerprints AS X BO H FC +<br/> TopologicalAtomTorsionsFingerprints AS X BO H FC</div> +<div class="OptionsBox"> + ExtendedConnectivityFingerprints AS X BO H FC MN +<br/> PathLengthFingerprints AS</div> +<p><em>FunctionalClassesToUse</em> parameter name and values are used during <em>FunctionalClassAtomTypes</em> +value of parameter <em>AtomIdentifierType</em>. It's a list of space separated valid atomic invariant atom types.</p> +<p>Possible values for atom functional classes are: <em>Ar, CA, H, HBA, HBD, Hal, NI, PI, RA</em>.</p> +<p>Default value for <em>FunctionalClassesToUse</em> parameter is set to:</p> +<div class="OptionsBox"> + HBD HBA PI NI Ar Hal</div> +<p>for all fingerprints except for the following two <em>MolecularComplexityType</em> fingerints:</p> +<div class="OptionsBox"> + MolecularComplexityType FunctionalClassesToUse</div> +<div class="OptionsBox"> + TopologicalPharmacophoreAtomPairsFingerprints HBD HBA P, NI H +<br/> TopologicalPharmacophoreAtomTripletsFingerprints HBD HBA PI NI H Ar</div> +<p><em>MACCSKeysSize</em> parameter name is only used during <em>MACCSKeys</em> value of +<em>MolecularComplexityType</em> and corresponds to size of MACCS key set. Possible +values: <em>166 or 322</em>. Default value: <em>166</em>.</p> +<p><em>NeighborhoodRadius</em> parameter name is only used during <em>ExtendedConnectivityFingerprints</em> +value of <em>MolecularComplexityType</em> and corresponds to atomic neighborhoods radius for +generating extended connectivity fingerprints. Possible values: positive integer. Default value: +<em>2</em>.</p> +<p><em>MinPathLength</em> and <em>MaxPathLength</em> parameters are only used during <em>PathLengthFingerprints</em> +value of <em>MolecularComplexityType</em> and correspond to minimum and maximum path lengths to use +for generating path length fingerprints. Possible values: positive integers. Default value: <em>MinPathLength - 1</em>; +<em>MaxPathLength - 8</em>.</p> +<p><em>UseBondSymbols</em> parameter is only used during <em>PathLengthFingerprints</em> value of +<em>MolecularComplexityType</em> and indicates whether bond symbols are included in atom path +strings used to generate path length fingerprints. Possible value: <em>Yes or No</em>. Default value: +<em>Yes</em>.</p> +<p><em>MinDistance</em> and <em>MaxDistance</em> parameters are only used during <em>TopologicalAtomPairsFingerprints</em> +and <em>TopologicalAtomTripletsFingerprints</em> values of <em>MolecularComplexityType</em> and correspond to +minimum and maximum bond distance between atom pairs during topological pharmacophore fingerprints. +Possible values: positive integers. Default value: <em>MinDistance - 1</em>; <em>MaxDistance - 10</em>.</p> +<p><em>UseTriangleInequality</em> parameter is used during these values for <em>MolecularComplexityType</em>: +<em>TopologicalAtomTripletsFingerprints</em> and <em>TopologicalPharmacophoreAtomTripletsFingerprints</em>. +Possible values: <em>Yes or No</em>. It determines wheter to apply triangle inequality to distance triplets. +Default value: <em>TopologicalAtomTripletsFingerprints - No</em>; +<em>TopologicalPharmacophoreAtomTripletsFingerprints - Yes</em>.</p> +<p><em>DistanceBinSize</em> parameter is used during <em>TopologicalPharmacophoreAtomTripletsFingerprints</em> +value of <em>MolecularComplexityType</em> and corresponds to distance bin size used for binning +distances during generation of topological pharmacophore atom triplets fingerprints. Possible +value: positive integer. Default value: <em>2</em>.</p> +<p><em>NormalizationMethodology</em> is only used for these values for <em>MolecularComplexityType</em>: +<em>ExtendedConnectivityFingerprints</em>, <em>TopologicalPharmacophoreAtomPairsFingerprints</em> +and <em>TopologicalPharmacophoreAtomTripletsFingerprints</em>. It corresponds to normalization +methodology to use for scaling the number of bits-set or unique keys during generation of +fingerprints. Possible values during <em>ExtendedConnectivityFingerprints</em>: <em>None or +ByHeavyAtomsCount</em>; Default value: <em>None</em>. Possible values during topological +pharmacophore atom pairs and triplets fingerprints: <em>None or ByPossibleKeysCount</em>; +Default value: <em>None</em>. <em>ByPossibleKeysCount</em> corresponds to total number of +possible topological pharmacophore atom pairs or triplets in a molecule.</p> +<p> +</p> +<h2>METHODS</h2> +<dl> +<dt><strong><a name="new" class="item"><strong>new</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + $NewMolecularComplexityDescriptors = new MolecularDescriptors:: + MolecularComplexityDescriptors( +<br/> %NamesAndValues);</div> +<p>Using specified <em>MolecularComplexityDescriptors</em> property names and values hash, <strong>new</strong> +method creates a new object and returns a reference to newly created <strong>MolecularComplexityDescriptors</strong> +object. By default, the following properties are initialized:</p> +<div class="OptionsBox"> + Molecule = '' +<br/> Type = 'MolecularComplexity' +<br/> MolecularComplexityType = 'MACCSKeys' +<br/> AtomIdentifierType = '' +<br/> MACCSKeysSize = 166 +<br/> NeighborhoodRadius = 2 +<br/> MinPathLength = 1 +<br/> MaxPathLength = 8 +<br/> UseBondSymbols = 1 +<br/> MinDistance = 1 +<br/> MaxDistance = 10 +<br/> UseTriangleInequality = '' +<br/> DistanceBinSize = 2 +<br/> NormalizationMethodology = 'None' +<br/> @DescriptorNames = ('MolecularComplexity') +<br/> @DescriptorValues = ('None')</div> +<p>Examples:</p> +<div class="OptionsBox"> + $MolecularComplexityDescriptors = new MolecularDescriptors:: + MolecularComplexityDescriptors( + 'Molecule' => $Molecule);</div> +<div class="OptionsBox"> + $MolecularComplexityDescriptors = new MolecularDescriptors:: + MolecularComplexityDescriptors();</div> +<div class="OptionsBox"> + $MolecularComplexityDescriptors->SetMolecule($Molecule); +<br/> $MolecularComplexityDescriptors->GenerateDescriptors(); +<br/> print "MolecularComplexityDescriptors: $MolecularComplexityDescriptors\n";</div> +</dd> +<dt><strong><a name="generatedescriptors" class="item"><strong>GenerateDescriptors</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + $MolecularComplexityDescriptors->GenerateDescriptors();</div> +<p>Calculates MolecularComplexity value for a molecule and returns <em>MolecularComplexityDescriptors</em>.</p> +</dd> +<dt><strong><a name="getdescriptornames" class="item"><strong>GetDescriptorNames</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + @DescriptorNames = $MolecularComplexityDescriptors->GetDescriptorNames(); +<br/> @DescriptorNames = MolecularDescriptors::MolecularComplexityDescriptors:: + GetDescriptorNames();</div> +<p>Returns all available descriptor names as an array.</p> +</dd> +<dt><strong><a name="getmolecularcomplexitytypeabbreviation" class="item"><strong>GetMolecularComplexityTypeAbbreviation</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + $Abbrev = $MolecularComplexityDescriptors-> + GetMolecularComplexityTypeAbbreviation(); +<br/> $Abbrev = MolecularDescriptors::MolecularComplexityDescriptors:: + GetMolecularComplexityTypeAbbreviation($ComplexityType);</div> +<p>Returns abbreviation for a specified molecular complexity type or corresponding to +<em>MolecularComplexityDescriptors</em> object.</p> +</dd> +<dt><strong><a name="setmaccskeyssize" class="item"><strong>SetMACCSKeysSize</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + $MolecularComplexityDescriptors->MACCSKeysSize($Size);</div> +<p>Sets MACCS keys size and returns <em>MolecularComplexityDescriptors</em>.</p> +</dd> +<dt><strong><a name="setatomidentifiertype" class="item"><strong>SetAtomIdentifierType</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + $MolecularComplexityDescriptors->SetAtomIdentifierType($IdentifierType);</div> +<p>Sets atom <em>IdentifierType</em> to use during fingerprints generation corresponding to +<em>MolecularComplexityType</em> and returns <em>MolecularComplexityDescriptors</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"> + $MolecularComplexityDescriptors->SetAtomicInvariantsToUse($ValuesRef); +<br/> $MolecularComplexityDescriptors->SetAtomicInvariantsToUse(@Values);</div> +<p>Sets atomic invariants to use during <em>AtomicInvariantsAtomTypes</em> value of <em>AtomIdentifierType</em> +for fingerprints generation and returns <em>MolecularComplexityDescriptors</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 [ Ref 24 ]: <em>AS,X,BO,H,FC,MN</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="setdistancebinsize" class="item"><strong>SetDistanceBinSize</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + $MolecularComplexityDescriptors->SetDistanceBinSize($BinSize);</div> +<p>Sets distance bin size used to bin distances between atom pairs in atom triplets for +topological pharmacophore atom triplets fingerprints generation and returns +<em>MolecularComplexityDescriptors</em>.</p> +</dd> +<dt><strong><a name="setfunctionalclassestouse" class="item"><strong>SetFunctionalClassesToUse</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + $MolecularComplexityDescriptors->SetFunctionalClassesToUse($ValuesRef); +<br/> $MolecularComplexityDescriptors->SetFunctionalClassesToUse(@Values);</div> +<p>Sets functional classes invariants to use during <em>FunctionalClassAtomTypes</em> value of <em>AtomIdentifierType</em> +for fingerprints generation and returns <em>MolecularComplexityDescriptors</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"> + $MolecularComplexityDescriptors->SetMaxDistance($MaxDistance);</div> +<p>Sets maximum distance to use during topological atom pairs and triplets fingerprints +generation and returns <em>MolecularComplexityDescriptors</em>.</p> +</dd> +<dt><strong><a name="setmaxpathlength" class="item"><strong>SetMaxPathLength</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + $MolecularComplexityDescriptors->SetMaxPathLength($Length);</div> +<p>Sets maximum path length to use during path length fingerprints generation and returns +<em>MolecularComplexityDescriptors</em>.</p> +</dd> +<dt><strong><a name="setmindistance" class="item"><strong>SetMinDistance</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + $MolecularComplexityDescriptors->SetMinDistance($MinDistance);</div> +<p>Sets minimum distance to use during topological atom pairs and triplets fingerprints +generation and returns <em>MolecularComplexityDescriptors</em>.</p> +</dd> +<dt><strong><a name="setminpathlength" class="item"><strong>SetMinPathLength</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + $MolecularComplexityDescriptors->SetMinPathLength($MinPathLength);</div> +<p>Sets minimum path length to use during path length fingerprints generation and returns +<em>MolecularComplexityDescriptors</em>.</p> +</dd> +<dt><strong><a name="setmolecularcomplexitytype" class="item"><strong>SetMolecularComplexityType</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + $MolecularComplexityDescriptors->SetMolecularComplexityType($ComplexityType);</div> +<p>Sets molecular complexity type to use for calculating its value and returns +<em>MolecularComplexityDescriptors</em>.</p> +</dd> +<dt><strong><a name="setneighborhoodradius" class="item"><strong>SetNeighborhoodRadius</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + $MolecularComplexityDescriptors->SetNeighborhoodRadius($Radius);</div> +<p>Sets neighborhood radius to use during extended connectivity fingerprints generation and +returns <em>MolecularComplexityDescriptors</em>.</p> +</dd> +<dt><strong><a name="setnormalizationmethodology" class="item"><strong>SetNormalizationMethodology</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + $MolecularComplexityDescriptors->SetNormalizationMethodology($Methodology);</div> +<p>Sets normalization methodology to use during calculation of molecular complexity +corresponding to extended connectivity, topological pharmacophore atom pairs and +tripletes fingerprints returns <em>MolecularComplexityDescriptors</em>.</p> +</dd> +<dt><strong><a name="stringifymolecularcomplexitydescriptors" class="item"><strong>StringifyMolecularComplexityDescriptors</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + $String = $MolecularComplexityDescriptors-> + StringifyMolecularComplexityDescriptors();</div> +<p>Returns a string containing information about <em>MolecularComplexityDescriptors</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="./MolecularDescriptors.html">MolecularDescriptors.pm</a>, <a href="./MolecularDescriptorsGenerator.html">MolecularDescriptorsGenerator.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="./HydrogenBondsDescriptors.html" title="HydrogenBondsDescriptors.html">Previous</a> <a href="./index.html" title="Table of Contents">TOC</a> <a href="./MolecularDescriptors.html" title="MolecularDescriptors.html">Next</a></td><td width="34%" align="middle"><strong>March 29, 2015</strong></td><td width="33%" align="right"><strong>MolecularDescriptors::MolecularComplexityDescriptors.pm</strong></td></tr> +</table> +</div> +<br /> +<center> +<img src="../../images/h2o2.png"> +</center> +</body> +</html>