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1 NAME
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2 Fsp3CarbonsDescriptors
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3
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4 SYNOPSIS
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5 use MolecularDescriptors::Fsp3CarbonsDescriptors;
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6
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7 use MolecularDescriptors::Fsp3CarbonsDescriptors qw(:all);
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8
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9 DESCRIPTION
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10 Fsp3CarbonsDescriptors class provides the following methods:
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11
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12 new, GenerateDescriptors, GetDescriptorNames,
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13 StringifyFsp3CarbonsDescriptors
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14
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15 Fsp3CarbonsDescriptors 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 Fsp3CarbonsDescriptors, MolecularDescriptors
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18 or 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 Fraction sp3 carbons (Fsp3Carbons) [ Ref 115-116, Ref 119 ] value is
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26 calculated by dividing the number of sp3 carbons (Sp3Carbons) with the
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27 total number of carbons in a molecule.
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28
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29 METHODS
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30 new
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31 $NewFsp3CarbonsDescriptors = new MolecularDescriptors::
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32 Fsp3CarbonsDescriptors(%NamesAndValues);
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33
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34 Using specified *Fsp3CarbonsDescriptors* property names and values
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35 hash, new method creates a new object and returns a reference to
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36 newly created Fsp3CarbonsDescriptors object. By default, the
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37 following properties are initialized:
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38
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39 Molecule = ''
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40 Type = 'Fsp3Carbons'
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41 @DescriptorNames = ('Fsp3Carbons', 'Sp3Carbons')
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42 @DescriptorValues = ('None', 'None')
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43
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44 Examples:
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45
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46 $Fsp3CarbonsDescriptors = new MolecularDescriptors::Fsp3CarbonsDescriptors(
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47 'Molecule' => $Molecule);
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48
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49 $Fsp3CarbonsDescriptors = new MolecularDescriptors::Fsp3CarbonsDescriptors();
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50
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51 $Fsp3CarbonsDescriptors->SetMolecule($Molecule);
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52 $Fsp3CarbonsDescriptors->GenerateDescriptors();
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53 print "Fsp3CarbonsDescriptors: $Fsp3CarbonsDescriptors\n";
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54
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55 GenerateDescriptors
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56 $Fsp3CarbonsDescriptors->GenerateDescriptors();
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57
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58 Calculates Fsp3Carbons and Sp3Carbons values for a molecule and
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59 returns *Fsp3CarbonsDescriptors*.
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60
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61 GetDescriptorNames
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62 @DescriptorNames = $Fsp3CarbonsDescriptors->GetDescriptorNames();
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63 @DescriptorNames = MolecularDescriptors::Fsp3CarbonsDescriptors::
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64 GetDescriptorNames();
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65
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66 Returns all available descriptor names as an array.
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67
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68 StringifyFsp3CarbonsDescriptors
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69 $String = $Fsp3CarbonsDescriptors->StringifyFsp3CarbonsDescriptors();
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70
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71 Returns a string containing information about
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72 *Fsp3CarbonsDescriptors* object.
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73
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74 AUTHOR
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75 Manish Sud <msud@san.rr.com>
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76
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77 SEE ALSO
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78 MolecularDescriptors.pm, MolecularDescriptorsGenerator.pm
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79
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80 COPYRIGHT
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81 Copyright (C) 2015 Manish Sud. All rights reserved.
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82
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83 This file is part of MayaChemTools.
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84
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85 MayaChemTools is free software; you can redistribute it and/or modify it
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86 under the terms of the GNU Lesser General Public License as published by
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87 the Free Software Foundation; either version 3 of the License, or (at
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88 your option) any later version.
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89
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