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1 NAME
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2 MolecularFormula
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3
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4 SYNOPSIS
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5 use MolecularFormula;
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6
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7 use MolecularFormula qw(:all);
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8
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9 DESCRIPTION
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10 MolecularFormula module provides the following functions:
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11
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12 CalculateElementalComposition, CalculateExactMass,
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13 CalculateMolecularWeight, FormatCompositionInfomation,
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14 GetElementsAndCount, IsMolecularFormula
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15
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16 FUNCTIONS
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17 CalculateMolecularWeight
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18 $MolecularWeight = CalculateMolecularWeight($MolecularFormula);
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19
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20 Calculates and returns the molecular weight for a specified
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21 *MolecularFormula*.
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22
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23 CalculateElementalComposition
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24 ($ElementsRef, $ElementCompositionRef) =
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25 CalculateElementalComposition($MolecularFormula);
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26
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27 Calculates the percent composition in a specified *MolecularFormula*
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28 and returns references to arrays containing elements and their
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29 percent composition.
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30
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31 CalculateExactMass
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32 $ExactMass = CalculateMolecularWeight($MolecularFormula);
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33
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34 Calculates and returns the exact mass for a specified
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35 *MolecularFormula*.
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36
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37 FormatCompositionInfomation
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38 $FormattedString = FormatCompositionInfomation($ElementsRef,
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39 $ElementCompositionRef, [$Precision]);
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40
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41 Returns a formatted elemental composition string using references to
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42 elements and elemental composition arrays. Precision is an optional
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43 parameter; its default value is *2*.
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44
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45 GetElementsAndCount
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46 ($ElementsRef, $ElementCountRef) = GetElementsAndCount(
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47 $MolecularFormula);
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48
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49 Retrieves elements and their count composition in a specified
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50 *MolecularFormula* and returns references to arrays containing
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51 elements and their count.
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52
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53 IsMolecularFormula
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54 $Status = IsMolecularFormula($MolecularFormula);
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55 ($Status, $ErrorMsg) = IsMolecularFormula($MolecularFormula);
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56
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57 Returns 1 or 0 a based on whether it's a valid *MolecularFormula*.
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58
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59 AUTHOR
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60 Manish Sud <msud@san.rr.com>
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61
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62 SEE ALSO
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63 Molecule.pm
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64
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65 COPYRIGHT
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66 Copyright (C) 2015 Manish Sud. All rights reserved.
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67
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68 This file is part of MayaChemTools.
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69
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70 MayaChemTools is free software; you can redistribute it and/or modify it
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71 under the terms of the GNU Lesser General Public License as published by
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72 the Free Software Foundation; either version 3 of the License, or (at
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73 your option) any later version.
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74
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