Mercurial > repos > deepakjadmin > mayatool3_test3
diff mayachemtools/docs/modules/html/SDFileUtil.html @ 0:73ae111cf86f draft
Uploaded
| author | deepakjadmin |
|---|---|
| date | Wed, 20 Jan 2016 11:55:01 -0500 |
| parents | |
| children |
line wrap: on
line diff
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/mayachemtools/docs/modules/html/SDFileUtil.html Wed Jan 20 11:55:01 2016 -0500 @@ -0,0 +1,431 @@ +<html> +<head> +<title>MayaChemTools:Documentation:SDFileUtil.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="./PseudoHeap.html" title="PseudoHeap.html">Previous</a> <a href="./index.html" title="Table of Contents">TOC</a> <a href="./SequenceFileUtil.html" title="SequenceFileUtil.html">Next</a></td><td width="34%" align="middle"><strong>SDFileUtil.pm</strong></td><td width="33%" align="right"><a href="././code/SDFileUtil.html" title="View source code">Code</a> | <a href="./../pdf/SDFileUtil.pdf" title="PDF US Letter Size">PDF</a> | <a href="./../pdfgreen/SDFileUtil.pdf" title="PDF US Letter Size with narrow margins: www.changethemargins.com">PDFGreen</a> | <a href="./../pdfa4/SDFileUtil.pdf" title="PDF A4 Size">PDFA4</a> | <a href="./../pdfa4green/SDFileUtil.pdf" title="PDF A4 Size with narrow margins: www.changethemargins.com">PDFA4Green</a></td></tr> +</table> +</div> +<p> +</p> +<h2>NAME</h2> +<p>SDFileUtil</p> +<p> +</p> +<h2>SYNOPSIS</h2> +<p>use SDFileUtil ;</p> +<p>use SDFileUtil qw(:all);</p> +<p> +</p> +<h2>DESCRIPTION</h2> +<p><strong>SDFileUtil</strong> module provides the following functions:</p> +<p> <a href="#generatecmpdatomaliaspropertylines">GenerateCmpdAtomAliasPropertyLines</a>, <a href="#generatecmpdatomline">GenerateCmpdAtomLine</a>, <a href="#generatecmpdbondline">GenerateCmpdBondLine</a> +, <a href="#generatecmpdchargepropertylines">GenerateCmpdChargePropertyLines</a>, <a href="#generatecmpdcommentsline">GenerateCmpdCommentsLine</a>, <a href="#generatecmpdcountsline">GenerateCmpdCountsLine</a> +, <a href="#generatecmpddataheaderlabelsandvalueslines">GenerateCmpdDataHeaderLabelsAndValuesLines</a>, <a href="#generatecmpdisotopepropertylines">GenerateCmpdIsotopePropertyLines</a> +, <a href="#generatecmpdmiscinfoline">GenerateCmpdMiscInfoLine</a>, <a href="#generatecmpdmolnameline">GenerateCmpdMolNameLine</a> +, <a href="#generatecmpdradicalpropertylines">GenerateCmpdRadicalPropertyLines</a>, <a href="#generateemptyctabblocklines">GenerateEmptyCtabBlockLines</a> +, <a href="#generatemisclinedatestamp">GenerateMiscLineDateStamp</a>, <a href="#getallandcommoncmpddataheaderlabels">GetAllAndCommonCmpdDataHeaderLabels</a> +, <a href="#getcmpddataheaderlabels">GetCmpdDataHeaderLabels</a>, <a href="#getcmpddataheaderlabelsandvalues">GetCmpdDataHeaderLabelsAndValues</a>, <a href="#getcmpdfragments">GetCmpdFragments</a> +, <a href="#getctablinescount">GetCtabLinesCount</a>, <a href="#getinvalidatomnumbers">GetInvalidAtomNumbers</a>, <a href="#getunknownatoms">GetUnknownAtoms</a> +, <a href="#internalbondordertomdlbondtype">InternalBondOrderToMDLBondType</a>, <a href="#internalbondstereochemistrytomdlbondstereo">InternalBondStereochemistryToMDLBondStereo</a> +, <a href="#internalchargetomdlcharge">InternalChargeToMDLCharge</a>, <a href="#internalspinmultiplicitytomdlradical">InternalSpinMultiplicityToMDLRadical</a>, <a href="#iscmpd2d">IsCmpd2D</a> +, <a href="#iscmpd3d">IsCmpd3D</a>, <a href="#mdlbondstereotointernalbondstereochemistry">MDLBondStereoToInternalBondStereochemistry</a> +, <a href="#mdlbondtypetointernalbondorder">MDLBondTypeToInternalBondOrder</a>, <a href="#mdlchargetointernalcharge">MDLChargeToInternalCharge</a> +, <a href="#mdlradicaltointernalspinmultiplicity">MDLRadicalToInternalSpinMultiplicity</a>, <a href="#parsecmpdatomaliaspropertyline">ParseCmpdAtomAliasPropertyLine</a> +, <a href="#parsecmpdatomline">ParseCmpdAtomLine</a>, <a href="#parsecmpdbondline">ParseCmpdBondLine</a>, <a href="#parsecmpdchargepropertyline">ParseCmpdChargePropertyLine</a> +, <a href="#parsecmpdcommentsline">ParseCmpdCommentsLine</a>, <a href="#parsecmpdcountsline">ParseCmpdCountsLine</a>, <a href="#parsecmpdisotopepropertyline">ParseCmpdIsotopePropertyLine</a> +, <a href="#parsecmpdmiscinfoline">ParseCmpdMiscInfoLine</a>, <a href="#parsecmpdmolnameline">ParseCmpdMolNameLine</a>, <a href="#parsecmpdradicalpropertyline">ParseCmpdRadicalPropertyLine</a> +, <a href="#readcmpdstring">ReadCmpdString</a>, <a href="#removecmpddataheaderlabelandvalue">RemoveCmpdDataHeaderLabelAndValue</a>, <a href="#washcmpd">WashCmpd</a> +</p><p> +</p> +<h2>METHODS</h2> +<dl> +<dt><strong><a name="generatecmpdatomaliaspropertylines" class="item"><strong>GenerateCmpdAtomAliasPropertyLines</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + @Lines = GenerateCmpdAtomAliasPropertyLines($AliasValuePairsRef);</div> +<p>Returns a formatted atom alias property lines corresponding to successive pairs +of atom number and alias values specified by a refernce to an array. Two lines +are generate for each atom number and alias value pairs: First line - A <AtomNum>; +Second line:<AtomAlias>.</p> +</dd> +<dt><strong><a name="generatecmpdatomline" class="item"><strong>GenerateCmpdAtomLine</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + $Line = GenerateCmpdAtomLine($AtomSymbol, $AtomX, $AtomY, + $AtomZ, [$MassDifference, $Charge, $StereoParity]);</div> +<p>Returns a formatted atom data line containing all the input values.</p> +</dd> +<dt><strong><a name="generatecmpdbondline" class="item"><strong>GenerateCmpdBondLine</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + $Line = GenerateCmpdBondLine($FirstAtomNum, $SecondAtomNum, + $BondType, [$BondStereo]);</div> +<p>Returns a formatted bond data line containing all the input values.</p> +</dd> +<dt><strong><a name="generatecmpdchargepropertylines" class="item"><strong>GenerateCmpdChargePropertyLines</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + @Lines = GenerateCmpdChargePropertyLines($ChargeValuePairsRef);</div> +<p>Returns a formatted M CHG property lines corresponding to successive pairs of +atom number and charge values specified by a refernce to an array.</p> +</dd> +<dt><strong><a name="generatecmpdcommentsline" class="item"><strong>GenerateCmpdCommentsLine</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + $Line = GenerateCmpdCommentsLine($Comments);</div> +<p>Returns a formatted comments data line.</p> +</dd> +<dt><strong><a name="generatecmpdcountsline" class="item"><strong>GenerateCmpdCountsLine</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + $Line = GenerateCmpdCountsLine($AtomCount, $BondCount, + $ChiralFlag, [$PropertyCount, $Version]);</div> +<p>Returns a formatted line containing all the input values. The default values of 999 +and V2000 are used for <em>PropertyCount</em> and <em>Version</em>.</p> +</dd> +<dt><strong><a name="generatecmpddataheaderlabelsandvalueslines" class="item"><strong>GenerateCmpdDataHeaderLabelsAndValuesLines</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + @Lines = GenerateCmpdDataHeaderLabelsAndValuesLines( + $DataHeaderLabelsRef, $DataHeaderLabelsAndValuesRef, + [$SortDataLabels]);</div> +<p>Returns formatted data lines containing header label and values lines corresponding to +all data header labels in array reference <em>DataHeaderLabelsRef</em> with values in hash +reference <em>DataHeaderLabelsAndValuesRef</em>. By default, data header labels are +not sorted and correspond to the label order in array reference <em>DataHeaderLabelsRef</em>.</p> +</dd> +<dt><strong><a name="generatecmpdisotopepropertylines" class="item"><strong>GenerateCmpdIsotopePropertyLines</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + @Lines = GenerateCmpdIsotopePropertyLines($IsotopeValuePairsRef);</div> +<p>Returns a formatted M ISO property lines corresponding to successive pairs of +atom number and isotope values specified by a refernce to an array.</p> +</dd> +<dt><strong><a name="generatecmpdmiscinfoline" class="item"><strong>GenerateCmpdMiscInfoLine</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + $Line = GenerateCmpdMiscInfoLine([$ProgramName, $UserInitial, + $Code]);</div> +<p>Returns a formatted line containing specified user initial, program name, date and code. +Default values are: <em>ProgramName - MayaChem; UserInitial - NULL; Code - 2D</em>.</p> +</dd> +<dt><strong><a name="generatecmpdmolnameline" class="item"><strong>GenerateCmpdMolNameLine</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + $Line = GenerateCmpdMolNameLine($MolName);</div> +<p>Returns a formatted molecule name data line.</p> +</dd> +<dt><strong><a name="generatecmpdradicalpropertylines" class="item"><strong>GenerateCmpdRadicalPropertyLines</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + @Lines = GenerateCmpdRadicalPropertyLines($RadicalValuePairsRef);</div> +<p>Returns a formatted M CHG property lines corresponding to successive pairs of +atom number and multiplicity values specified by a refernce to an array.</p> +</dd> +<dt><strong><a name="generateemptyctabblocklines" class="item"><strong>GenerateEmptyCtabBlockLines</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + $Lines = GenerateCmpdMiscInfoLine([$Date]);</div> +<p>Returns formatted lines representing empty CTAB block.</p> +</dd> +<dt><strong><a name="generatemisclinedatestamp" class="item"><strong>GenerateMiscLineDateStamp</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + $Line = GenerateMiscLineDateStamp();</div> +<p>Returns date stamp for misc line.</p> +</dd> +<dt><strong><a name="getallandcommoncmpddataheaderlabels" class="item"><strong>GetAllAndCommonCmpdDataHeaderLabels</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + ($CmpdCount, $DataFieldLabelsArrayRef, + $CommonDataFieldLabelsArrayRef) = + GetAllAndCommonCmpdDataHeaderLabels(\*SDFILE);</div> +<p>Returns number of comopunds, a reference to an array containing all unique data header +label and a reference to an array containing common data field labels for all compounds +in SD file.</p> +</dd> +<dt><strong><a name="getcmpddataheaderlabels" class="item"><strong>GetCmpdDataHeaderLabels</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + (@Labels) = GetCmpdDataHeaderLabels(\@CmpdLines);</div> +<p>Returns an array containg data header labels for a compound</p> +</dd> +<dt><strong><a name="getcmpddataheaderlabelsandvalues" class="item"><strong>GetCmpdDataHeaderLabelsAndValues</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + (%DataValues) = GetCmpdDataHeaderLabelsAndValues(\@CmpdLines);</div> +<p>Returns a hash conating data header labes and values for a compound.</p> +</dd> +<dt><strong><a name="getcmpdfragments" class="item"><strong>GetCmpdFragments</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + ($FragmentCount, $FragmentString) = GetCmpdFragments(\@CmpLines);</div> +<p>Figures out the number of disconnected fragments and return their values along +with the atom numbers in a string delimited by new line character. Fragment data +in <strong>FragmentString</strong> is sorted on based on its size.</p> +</dd> +<dt><strong><a name="getctablinescount" class="item"><strong>GetCtabLinesCount</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + $CtabLinesCount = GetCtabLinesCount(\@CmpdLines);</div> +<p>Returns number of lines present between the 4th line and the line containg "M END".</p> +</dd> +<dt><strong><a name="getinvalidatomnumbers" class="item"><strong>GetInvalidAtomNumbers</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + ($InvalidAtomNumbersCount, $InvalidAtomNumbers, $InvalidAtomNumberLines) = + GetInvalidAtomNumbers(\@CmpdLines);</div> +<p>Returns a list of values containing information about invalid atom numbers present +in block or atom property lines.</p> +</dd> +<dt><strong><a name="getunknownatoms" class="item"><strong>GetUnknownAtoms</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + ($UnknownAtomCount, $UnknownAtoms, $UnknownAtomLines) = + GetUnknownAtoms(\@CmpdLines);</div> +<p>Returns a list of values containing information about atoms which contain special element +symbols not present in the periodic table.</p> +</dd> +<dt><strong><a name="internalbondordertomdlbondtype" class="item"><strong>InternalBondOrderToMDLBondType</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + $MDLBondType = InternalBondOrderToMDLBondType($InternalBondOrder);</div> +<p>Returns value of <em>MDLBondType</em> corresponding to <em>InternalBondOrder</em>.</p> +<div class="OptionsBox"> + InternalBondOrder MDLBondType</div> +<div class="OptionsBox"> + 1 1 + 2 2 + 3 3 + 1.5 4</div> +</dd> +<dt><strong><a name="internalbondstereochemistrytomdlbondstereo" class="item"><strong>InternalBondStereochemistryToMDLBondStereo</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + $MDLBondStereo = InternalBondStereochemistryToMDLBondStereo( + $InternalBondStereo);</div> +<p>Returns value of <em>MDLBondStereo</em> corresponding to <em>InternalBondStereo</em> using following +mapping:</p> +<div class="OptionsBox"> + InternalBondStereo MDLBondStereo</div> +<div class="OptionsBox"> + Up 1 + UpOrDown 4 + Down 6 + CisOrTrans 3 + Other 0</div> +</dd> +<dt><strong><a name="internalchargetomdlcharge" class="item"><strong>InternalChargeToMDLCharge</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + $MDLCharge = InternalChargeToMDLCharge($InternalCharge);</div> +<p>Returns value of <em>MDLCharge</em> corresponding to <em>InternalCharge</em> using following +mapping:</p> +<div class="OptionsBox"> + InternalCharge MDLCharge</div> +<div class="OptionsBox"> + 3 1 + 2 2 + 1 3 +<br/> -1 5 +<br/> -2 6 +<br/> -3 7</div> +</dd> +<dt><strong><a name="internalspinmultiplicitytomdlradical" class="item"><strong>InternalSpinMultiplicityToMDLRadical</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + $MDLRadical = InternalSpinMultiplicityToMDLRadical( + $InternalSpinMultiplicity);</div> +<p>Returns value of <em>MDLRadical</em> corresponding to <em>InternalSpinMultiplicity</em>. These +value are equivalent.</p> +</dd> +<dt><strong><a name="mdlbondstereotointernalbondtype" class="item"><strong>MDLBondStereoToInternalBondType</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + $InternalBondType = MDLBondStereoToInternalBondType($MDLBondStereo);</div> +<p>Returns value of <em>InternalBondType</em> corresponding to <em>MDLBondStereo</em> using +mapping shown for <strong>InternalBondTypeToMDLBondStereo</strong> function.</p> +</dd> +<dt><strong><a name="iscmpd2d" class="item"><strong>IsCmpd2D</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + $Status = IsCmpd2D();</div> +<p>Returns 1 or 0 based on whether z-coordinate of any atom is non-zero.</p> +</dd> +<dt><strong><a name="iscmpd3d" class="item"><strong>IsCmpd3D</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + $Status = IsCmpd3D();</div> +<p>Returns 1 or 0 based on whether z-coordinate of any atom is non-zero.</p> +</dd> +<dt><strong><a name="mdlbondstereotointernalbondstereochemistry" class="item"><strong>MDLBondStereoToInternalBondStereochemistry</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + $InternalBondStereo = MDLBondStereoToInternalBondStereochemistry( + $MDLBondStereo);</div> +<p>Returns value of <em>InternalBondStereo</em> corresponding to <em>MDLBondStereo</em> using +mapping shown for <strong>InternalBondStereochemistryToMDLBondStereo</strong> function.</p> +</dd> +<dt><strong><a name="mdlbondtypetointernalbondorder" class="item"><strong>MDLBondTypeToInternalBondOrder</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + $InternalBondOrder = MDLBondTypeToInternalBondOrder($MDLBondType);</div> +<p>Returns value of <em>InternalBondOrder</em> corresponding to <em>MDLBondType</em> using +mapping shown for <strong>InternalBondOrderToMDLBondType</strong> function.</p> +</dd> +<dt><strong><a name="mdlchargetointernalcharge" class="item"><strong>MDLChargeToInternalCharge</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + $InternalCharge = MDLChargeToInternalCharge($MDLCharge);</div> +<p>Returns value of <em>$InternalCharge</em> corresponding to <em>MDLCharge</em> using +mapping shown for <strong>InternalChargeToMDLCharge</strong> function.</p> +</dd> +<dt><strong><a name="mdlradicaltointernalspinmultiplicity" class="item"><strong>MDLRadicalToInternalSpinMultiplicity</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + $InternalSpinMultiplicity = MDLRadicalToInternalSpinMultiplicity( + $MDLRadical);</div> +<p>Returns value of <em>InternalSpinMultiplicity</em> corresponding to <em>MDLRadical</em>. These +value are equivalent.</p> +</dd> +<dt><strong><a name="parsecmpdatomaliaspropertyline" class="item"><strong>ParseCmpdAtomAliasPropertyLine</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + @AtomNumAndValuePairs = ParseCmpdAtomAliasPropertyLine( + $CurrentLine, $NexLine);</div> +<p>Parses atom alias propery lines in CTAB generic properties block and returns an array +with successive pairs of values corresponding to atom number and its alias.</p> +</dd> +<dt><strong><a name="parsecmpdatomline" class="item"><strong>ParseCmpdAtomLine</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + ($AtomSymbol, $AtomX, $AtomY, $AtomZ, $MassDifference, $Charge, + $StereoParity) = ParseCmpdAtomLine($AtomDataLine);</div> +<p>Parses compound data line containing atom information and returns a list +of values.</p> +</dd> +<dt><strong><a name="parsecmpdbondline" class="item"><strong>ParseCmpdBondLine</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + ($FirstAtomNum, $SecondAtomNum, $BondType) = + ParseCmpdBondLine($BondDataLine);</div> +<p>Parses compound data line containing bond information and returns a list of +values.</p> +</dd> +<dt><strong><a name="parsecmpdcommentsline" class="item"><strong>ParseCmpdCommentsLine</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + $Comments = ParseCmpdCommentsLine($CommentsDataLine);</div> +<p>Returns the comment string.</p> +</dd> +<dt><strong><a name="parsecmpdchargepropertyline" class="item"><strong>ParseCmpdChargePropertyLine</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + @AtomNumAndValuePairs = ParseCmpdChargePropertyLine( + $ChargeDataLine);</div> +<p>Parses charge propery line in CTAB generic properties block and returns an array +with successive pairs of values corresponding to atom number and its charge.</p> +</dd> +<dt><strong><a name="parsecmpdcountsline" class="item"><strong>ParseCmpdCountsLine</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + ($AtomCount, $BondCount, $ChiralFlag, $PropertyCount, $Version) = + ParseCmpdCountsLine(\@CountDataLines);</div> +<p>Returns a list of values containing count information.</p> +</dd> +<dt><strong><a name="parsecmpdmiscinfoline" class="item"><strong>ParseCmpdMiscInfoLine</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + ($UserInitial, $ProgramName, $Date, $Code, $ScalingFactor1, $ScalingFactor2, + $Energy, $RegistryNum) = ParseCmpdMiscInfoLine($Line);</div> +<p>Returns a list of values containing miscellaneous information.</p> +</dd> +<dt><strong><a name="parsecmpdisotopepropertyline" class="item"><strong>ParseCmpdIsotopePropertyLine</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + @AtomNumAndValuePairs = ParseCmpdIsotopePropertyLine( + $IsotopeDataLine);</div> +<p>Parses isotopic propery line in CTAB generic properties block and returns an array +with successive pairs of values corresponding to atom number and absolute mass of +atom isotope.</p> +</dd> +<dt><strong><a name="parsecmpdmolnameline" class="item"><strong>ParseCmpdMolNameLine</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + $MolName = ParseCmpdMolNameLine($Line);</div> +<p>Returns a string containing molecule name.</p> +</dd> +<dt><strong><a name="parsecmpdradicalpropertyline" class="item"><strong>ParseCmpdRadicalPropertyLine</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + @AtomNumAndValuePairs = ParseCmpdRadicalPropertyLine( + $RadicalDataLine);</div> +<p>Parses radical propery line in CTAB generic properties block and returns an array +with successive pairs of values corresponding to atom number and radical number +value.</p> +</dd> +<dt><strong><a name="removecmpddataheaderlabelandvalue" class="item"><strong>RemoveCmpdDataHeaderLabelAndValue</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + $NewCmpdString = RemoveCmpdDataHeaderLabelAndValue($CmpdString, + $DataHeaderLabel);</div> +<p>Returns a <strong>NewCmpdString</strong> after removing <em>DataHeaderLabel</em> along with its +value from <em>CmpdString</em>.</p> +</dd> +<dt><strong><a name="readcmpdstring" class="item"><strong>ReadCmpdString</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + $CmpdString = ReadCmpdString(\*SDFILEHANDLE);</div> +<p>Returns a string containing all the data lines for the next available compound +in an already open file indicated by SDFILEHANDLE. A NULL string is returned +on EOF.</p> +</dd> +<dt><strong><a name="washcmpd" class="item"><strong>WashCmpd</strong></a></strong></dt> +<dd> +<div class="OptionsBox"> + ($FragmentCount, $Fragments, $WashedCmpdString) = + WashCmpd(\@CmpdLines);</div> +<p>Figures out the number of disconnected fragments and return their values along +with the atom numbers in a string delimited by new line character. Fragment data +in <strong>FragmentString</strong> is sorted on based on its size.</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="./TextUtil.html">TextUtil.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="./PseudoHeap.html" title="PseudoHeap.html">Previous</a> <a href="./index.html" title="Table of Contents">TOC</a> <a href="./SequenceFileUtil.html" title="SequenceFileUtil.html">Next</a></td><td width="34%" align="middle"><strong>March 29, 2015</strong></td><td width="33%" align="right"><strong>SDFileUtil.pm</strong></td></tr> +</table> +</div> +<br /> +<center> +<img src="../../images/h2o2.png"> +</center> +</body> +</html>