|
0
|
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>
|
