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1 NAME
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2 SLogPAndSMRDescriptors
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3
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4 SYNOPSIS
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5 use MolecularDescriptors::SLogPAndSMRDescriptors;
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6
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7 use MolecularDescriptors::SLogPAndSMRDescriptors qw(:all);
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8
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9 DESCRIPTION
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10 SLogPAndSMRDescriptors class provides the following methods:
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11
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12 new, GenerateDescriptors, GetDescriptorNames,
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13 StringifySLogPAndSMRDescriptors
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14
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15 SLogPAndSMRDescriptors 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 SLogPAndSMRDescriptors, 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 After SLogP atom types [ Ref 89 ] has been assigned to all atoms in a
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26 molecule using AtomTypes::SLogPAndSMR.pm module, SLogP (calculated logP)
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27 and SMR (calculated molar refractivity) values are calculated by adding
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28 up LogP and MR contributions of each atom type.
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29
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30 METHODS
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31 new
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32 $NewSLogPAndSMRDescriptors = new MolecularDescriptors::
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33 SLogPAndSMRDescriptors(
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34 %NamesAndValues);
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35
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36 Using specified *SLogPAndSMRDescriptors* property names and values
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37 hash, new method creates a new object and returns a reference to
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38 newly created SLogPAndSMRDescriptors object. By default, the
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39 following properties are initialized:
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40
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41 Molecule = ''
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42 Type = 'SLogPAndSMR'
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43 @DescriptorNames = ('SLogP', 'SMR')
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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 $SLogPAndSMRDescriptors = new MolecularDescriptors::
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49 SLogPAndSMRDescriptors();
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50
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51 $SLogPAndSMRDescriptors->SetMolecule($Molecule);
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52 $SLogPAndSMRDescriptors->GenerateDescriptors();
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53 print "SLogPAndSMRDescriptors: $SLogPAndSMRDescriptors\n";
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54
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55 GenerateDescriptors
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56 $SLogPAndSMRDescriptors->GenerateDescriptors();
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57
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58 Calculate SLogP and SMR values for a molecule and returns
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59 *SLogPAndSMRDescriptors*.
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60
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61 GetDescriptorNames
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62 @DescriptorNames = $SLogPAndSMRDescriptors->GetDescriptorNames();
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63 @DescriptorNames = MolecularDescriptors::SLogPAndSMRDescriptors::
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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 StringifySLogPAndSMRDescriptors
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69 $String = $SLogPAndSMRDescriptors->StringifySLogPAndSMRDescriptors();
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70
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71 Returns a string containing information about
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72 *SLogPAndSMRDescriptors* 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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