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18 <p>
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20 <h2>NAME</h2>
21 <p>MolecularFormula</p>
22 <p>
23 </p>
24 <h2>SYNOPSIS</h2>
25 <p>use MolecularFormula;</p>
26 <p>use MolecularFormula qw(:all);</p>
27 <p>
28 </p>
29 <h2>DESCRIPTION</h2>
30 <p><strong>MolecularFormula</strong> module provides the following functions:</p>
31 <p> <a href="#calculateelementalcomposition">CalculateElementalComposition</a>, <a href="#calculateexactmass">CalculateExactMass</a>, <a href="#calculatemolecularweight">CalculateMolecularWeight</a>
32 , <a href="#formatcompositioninfomation">FormatCompositionInfomation</a>, <a href="#getelementsandcount">GetElementsAndCount</a>, <a href="#ismolecularformula">IsMolecularFormula</a>
33 </p><p>
34 </p>
35 <h2>FUNCTIONS</h2>
36 <dl>
37 <dt><strong><a name="calculatemolecularweight" class="item"><strong>CalculateMolecularWeight</strong></a></strong></dt>
38 <dd>
39 <div class="OptionsBox">
40 $MolecularWeight = CalculateMolecularWeight($MolecularFormula);</div>
41 <p>Calculates and returns the molecular weight for a specified <em>MolecularFormula</em>.</p>
42 </dd>
43 <dt><strong><a name="calculateelementalcomposition" class="item"><strong>CalculateElementalComposition</strong></a></strong></dt>
44 <dd>
45 <div class="OptionsBox">
46 ($ElementsRef, $ElementCompositionRef) =
47 CalculateElementalComposition($MolecularFormula);</div>
48 <p>Calculates the percent composition in a specified <em>MolecularFormula</em> and returns references
49 to arrays containing elements and their percent composition.</p>
50 </dd>
51 <dt><strong><a name="calculateexactmass" class="item"><strong>CalculateExactMass</strong></a></strong></dt>
52 <dd>
53 <div class="OptionsBox">
54 $ExactMass = CalculateMolecularWeight($MolecularFormula);</div>
55 <p>Calculates and returns the exact mass for a specified <em>MolecularFormula</em>.</p>
56 </dd>
57 <dt><strong><a name="formatcompositioninfomation" class="item"><strong>FormatCompositionInfomation</strong></a></strong></dt>
58 <dd>
59 <div class="OptionsBox">
60 $FormattedString = FormatCompositionInfomation($ElementsRef,
61 $ElementCompositionRef, [$Precision]);</div>
62 <p>Returns a formatted elemental composition string using references to elements and elemental
63 composition arrays. Precision is an optional parameter; its default value is <em>2</em>.</p>
64 </dd>
65 <dt><strong><a name="getelementsandcount" class="item"><strong>GetElementsAndCount</strong></a></strong></dt>
66 <dd>
67 <div class="OptionsBox">
68 ($ElementsRef, $ElementCountRef) = GetElementsAndCount(
69 $MolecularFormula);</div>
70 <p>Retrieves elements and their count composition in a specified <em>MolecularFormula</em> and
71 returns references to arrays containing elements and their count.</p>
72 </dd>
73 <dt><strong><a name="ismolecularformula" class="item"><strong>IsMolecularFormula</strong></a></strong></dt>
74 <dd>
75 <div class="OptionsBox">
76 $Status = IsMolecularFormula($MolecularFormula);
77 <br/> ($Status, $ErrorMsg) = IsMolecularFormula($MolecularFormula);</div>
78 <p>Returns 1 or 0 a based on whether it's a valid <em>MolecularFormula</em>.</p>
79 </dd>
80 </dl>
81 <p>
82 </p>
83 <h2>AUTHOR</h2>
84 <p><a href="mailto:msud@san.rr.com">Manish Sud</a></p>
85 <p>
86 </p>
87 <h2>SEE ALSO</h2>
88 <p><a href="./Molecule.html">Molecule.pm</a>
89 </p>
90 <p>
91 </p>
92 <h2>COPYRIGHT</h2>
93 <p>Copyright (C) 2015 Manish Sud. All rights reserved.</p>
94 <p>This file is part of MayaChemTools.</p>
95 <p>MayaChemTools is free software; you can redistribute it and/or modify it under
96 the terms of the GNU Lesser General Public License as published by the Free
97 Software Foundation; either version 3 of the License, or (at your option)
98 any later version.</p>
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