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| author | deepakjadmin |
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| date | Wed, 20 Jan 2016 11:55:01 -0500 |
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| -1:000000000000 | 0:73ae111cf86f |
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| 1 <html> | |
| 2 <head> | |
| 3 <title>MayaChemTools:Documentation:AtomicDescriptors::AtomicDescriptors.pm</title> | |
| 4 <meta http-equiv="content-type" content="text/html;charset=utf-8"> | |
| 5 <link rel="stylesheet" type="text/css" href="../../css/MayaChemTools.css"> | |
| 6 </head> | |
| 7 <body leftmargin="20" rightmargin="20" topmargin="10" bottommargin="10"> | |
| 8 <br/> | |
| 9 <center> | |
| 10 <a href="http://www.mayachemtools.org" title="MayaChemTools Home"><img src="../../images/MayaChemToolsLogo.gif" border="0" alt="MayaChemTools"></a> | |
| 11 </center> | |
| 12 <br/> | |
| 13 <div class="DocNav"> | |
| 14 <table width="100%" border=0 cellpadding=0 cellspacing=2> | |
| 15 <tr align="left" valign="top"><td width="33%" align="left"><a href="./Atom.html" title="Atom.html">Previous</a> <a href="./index.html" title="Table of Contents">TOC</a> <a href="./EStateValuesDescriptors.html" title="EStateValuesDescriptors.html">Next</a></td><td width="34%" align="middle"><strong>AtomicDescriptors::AtomicDescriptors.pm</strong></td><td width="33%" align="right"><a href="././code/AtomicDescriptors.html" title="View source code">Code</a> | <a href="./../pdf/AtomicDescriptors.pdf" title="PDF US Letter Size">PDF</a> | <a href="./../pdfgreen/AtomicDescriptors.pdf" title="PDF US Letter Size with narrow margins: www.changethemargins.com">PDFGreen</a> | <a href="./../pdfa4/AtomicDescriptors.pdf" title="PDF A4 Size">PDFA4</a> | <a href="./../pdfa4green/AtomicDescriptors.pdf" title="PDF A4 Size with narrow margins: www.changethemargins.com">PDFA4Green</a></td></tr> | |
| 16 </table> | |
| 17 </div> | |
| 18 <p> | |
| 19 </p> | |
| 20 <h2>NAME</h2> | |
| 21 <p>AtomicDescriptors - AtomicDescriptors class</p> | |
| 22 <p> | |
| 23 </p> | |
| 24 <h2>SYNOPSIS</h2> | |
| 25 <p>use AtomicDescriptors::AtomicDescriptors;</p> | |
| 26 <p>use AtomicDescriptors::AtomicDescriptors qw(:all);</p> | |
| 27 <p> | |
| 28 </p> | |
| 29 <h2>DESCRIPTION</h2> | |
| 30 <p><strong>AtomicDescriptors</strong> base class used to derive all other atomic descriptors classes provides the following methods:</p> | |
| 31 <p>new, GetDescriptorValue, GetDescriptorValues, | |
| 32 IsDescriptorsGenerationSuccessful, SetDescriptorValue</p> | |
| 33 <p><strong>AtomicDescriptors</strong> class is derived from <strong>ObjectProperty</strong> base class which provides methods not | |
| 34 explicitly defined in <strong>Fingerprints</strong> or <strong>ObjectProperty</strong> classes using Perl's AUTOLOAD functionality. | |
| 35 These methods are generated on-the-fly for a specified object property:</p> | |
| 36 <div class="OptionsBox"> | |
| 37 Set<PropertyName>(<PropertyValue>); | |
| 38 <br/> $PropertyValue = Get<PropertyName>(); | |
| 39 <br/> Delete<PropertyName>();</div> | |
| 40 <p> | |
| 41 </p> | |
| 42 <h2>METHODS</h2> | |
| 43 <dl> | |
| 44 <dt><strong><a name="new" class="item"><strong>new</strong></a></strong></dt> | |
| 45 <dd> | |
| 46 <div class="OptionsBox"> | |
| 47 $NewAtomicDescriptors = new AtomicDescriptors:: | |
| 48 AtomicDescriptors(%NamesAndValues);</div> | |
| 49 <p>Using specified <em>AtomicDescriptors</em> property names and values hash, <strong>new</strong> method creates a new object | |
| 50 and returns a reference to newly created <strong>AtomicDescriptors</strong> object. By default, following properties are | |
| 51 initialized:</p> | |
| 52 <div class="OptionsBox"> | |
| 53 Molecule = ''; | |
| 54 <br/> Type = ''; | |
| 55 <br/> IgnoreHydrogens = 0;</div> | |
| 56 </dd> | |
| 57 <dt><strong><a name="getdescriptorvalue" class="item"><strong>GetDescriptorValue</strong></a></strong></dt> | |
| 58 <dd> | |
| 59 <div class="OptionsBox"> | |
| 60 $Value = $AtomicDescriptors->GetDescriptorValue($Atom);</div> | |
| 61 <p>Returns calculated atomic descriptor <em>Value</em> for specified <em>Atom</em>.</p> | |
| 62 </dd> | |
| 63 <dt><strong><a name="getdescriptorvalues" class="item"><strong>GetDescriptorValues</strong></a></strong></dt> | |
| 64 <dd> | |
| 65 <div class="OptionsBox"> | |
| 66 %Values = $AtomicDescriptors->GetDescriptorValues();</div> | |
| 67 <p>Returns calculated atomic descriptor values for all atoms as a hash with atom ID | |
| 68 and atomic descriptor values as key/value pairs.</p> | |
| 69 </dd> | |
| 70 <dt><strong><a name="isdescriptorsgenerationsuccessful" class="item"><strong>IsDescriptorsGenerationSuccessful</strong></a></strong></dt> | |
| 71 <dd> | |
| 72 <div class="OptionsBox"> | |
| 73 $Status = $AtomicDescriptors-> | |
| 74 IsDescriptorsGenerationSuccessful();</div> | |
| 75 <p>Returns 1 or 0 based on whether atomic desctiptors calculations was successful. | |
| 76 For a successful atomic descriptors calculation, all atoms must have a value of other | |
| 77 than a string <em>None</em>.</p> | |
| 78 </dd> | |
| 79 <dt><strong><a name="setdescriptorvalue" class="item"><strong>SetDescriptorValue</strong></a></strong></dt> | |
| 80 <dd> | |
| 81 <div class="OptionsBox"> | |
| 82 $AtomicDescriptors->SetDescriptorValue($Atom, $Value);</div> | |
| 83 <p>Sets specified atomic descriptor <em>Value</em> for <em>Atom</em> and returns <em>$AtomicDescriptors</em>.</p> | |
| 84 </dd> | |
| 85 </dl> | |
| 86 <p> | |
| 87 </p> | |
| 88 <h2>AUTHOR</h2> | |
| 89 <p><a href="mailto:msud@san.rr.com">Manish Sud</a></p> | |
| 90 <p> | |
| 91 </p> | |
| 92 <h2>SEE ALSO</h2> | |
| 93 <p><a href="./demo.html">demo</a> | |
| 94 </p> | |
| 95 <p> | |
| 96 </p> | |
| 97 <h2>COPYRIGHT</h2> | |
| 98 <p>Copyright (C) 2015 Manish Sud. All rights reserved.</p> | |
| 99 <p>This file is part of MayaChemTools.</p> | |
| 100 <p>MayaChemTools is free software; you can redistribute it and/or modify it under | |
| 101 the terms of the GNU Lesser General Public License as published by the Free | |
| 102 Software Foundation; either version 3 of the License, or (at your option) | |
| 103 any later version.</p> | |
| 104 <p> </p><p> </p><div class="DocNav"> | |
| 105 <table width="100%" border=0 cellpadding=0 cellspacing=2> | |
| 106 <tr align="left" valign="top"><td width="33%" align="left"><a href="./Atom.html" title="Atom.html">Previous</a> <a href="./index.html" title="Table of Contents">TOC</a> <a href="./EStateValuesDescriptors.html" title="EStateValuesDescriptors.html">Next</a></td><td width="34%" align="middle"><strong>March 29, 2015</strong></td><td width="33%" align="right"><strong>AtomicDescriptors::AtomicDescriptors.pm</strong></td></tr> | |
| 107 </table> | |
| 108 </div> | |
| 109 <br /> | |
| 110 <center> | |
| 111 <img src="../../images/h2o2.png"> | |
| 112 </center> | |
| 113 </body> | |
| 114 </html> |