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1 NAME
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2 AtomsCountDescriptors
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3
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4 SYNOPSIS
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5 use MolecularDescriptors::AtomsCountDescriptors;
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6
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7 use MolecularDescriptors::AtomsCountDescriptors qw(:all);
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8
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9 DESCRIPTION
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10 AtomsCountDescriptors class provides the following methods:
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11
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12 new, GenerateDescriptors, GetDescriptorNames,
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13 StringifyAtomsCountDescriptors
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14
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15 AtomsCountDescriptors is derived from MolecularDescriptors class which
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16 in turn is derived from ObjectProperty base class that provides methods
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17 not explicitly defined in AtomsCountDescriptors, MolecularDescriptors or
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18 ObjectProperty classes using Perl's AUTOLOAD functionality. These
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19 methods are generated on-the-fly for a specified object property:
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20
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21 Set<PropertyName>(<PropertyValue>);
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22 $PropertyValue = Get<PropertyName>();
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23 Delete<PropertyName>();
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24
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25 AtomsCountDescriptors class counts the number of atoms and heavy atoms
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26 in a molecule corresponding to total number of atom and non-hydrogen
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27 atoms respectively.
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28
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29 METHODS
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30 new
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31 $NewAtomsCountDescriptors = new MolecularDescriptors::
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32 AtomsCountDescriptors(
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33 %NamesAndValues);
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34
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35 Using specified *AtomsCountDescriptors* property names and values
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36 hash, new method creates a new object and returns a reference to
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37 newly created AtomsCountDescriptors object. By default, the
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38 following properties are initialized:
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39
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40 Molecule = ''
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41 Type = 'AtomsCount'
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42
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43 @DescriptorNames = ('Atoms', 'HeavyAtoms')
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44 @DescriptorValues = ('None', 'None')
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45
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46 Examples:
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47
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48 $AtomsCountDescriptors = new AtomsCountDescriptors(
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49 'Molecule' => $Molecule);
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50
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51 $AtomsCountDescriptors = new AtomsCountDescriptors();
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52
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53 $AtomsCountDescriptors->SetMolecule($Molecule);
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54 $AtomsCountDescriptors->GenerateDescriptors();
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55 print "AtomsCountDescriptors: $AtomsCountDescriptors\n";
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56
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57 GenerateDescriptors
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58 $AtomsCountDescriptors->GenerateDescriptors();
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59
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60 Calculates number of atoms and heavy atoms in a molecule and returns
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61 *AtomsCountDescriptors*.
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62
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63 GetDescriptorNames
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64 @DescriptorNames = $AtomsCountDescriptors->GetDescriptorNames();
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65 @DescriptorNames = MolecularDescriptors::AtomsCountDescriptors::
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66 GetDescriptorNames();
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67
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68 Returns all available descriptor names as an array.
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69
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70 StringifyAtomsCountDescriptors
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71 $String = $AtomsCountDescriptors->StringifyAtomsCountDescriptors();
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72
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73 Returns a string containing information about
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74 *AtomsCountDescriptors* object.
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75
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76 AUTHOR
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77 Manish Sud <msud@san.rr.com>
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78
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79 SEE ALSO
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80 MolecularDescriptors.pm, MolecularDescriptorsGenerator.pm
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81
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82 COPYRIGHT
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83 Copyright (C) 2015 Manish Sud. All rights reserved.
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84
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85 This file is part of MayaChemTools.
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86
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87 MayaChemTools is free software; you can redistribute it and/or modify it
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88 under the terms of the GNU Lesser General Public License as published by
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89 the Free Software Foundation; either version 3 of the License, or (at
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90 your option) any later version.
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91
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