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1
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1 NAME
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2 TPSADescriptors
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3
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4 SYNOPSIS
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5 use MolecularDescriptors::TPSADescriptors;
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6
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7 use MolecularDescriptors::TPSADescriptors qw(:all);
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8
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9 DESCRIPTION
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10 TPSADescriptors class provides the following methods:
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11
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12 new, GenerateDescriptors, GetDescriptorNames, StringifyTPSADescriptors
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13
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14 TPSADescriptors is derived from MolecularDescriptors class which in turn
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15 is derived from ObjectProperty base class that provides methods not
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16 explicitly defined in TPSADescriptors, MolecularDescriptors or
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17 ObjectProperty classes using Perl's AUTOLOAD functionality. These
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18 methods are generated on-the-fly for a specified object property:
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19
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20 Set<PropertyName>(<PropertyValue>);
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21 $PropertyValue = Get<PropertyName>();
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22 Delete<PropertyName>();
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23
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24 After Topological Polar Surface Area (TPSA) atom types [ Ref 90-91 ] has
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25 been assigned to appropriate atoms in a molecule using
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26 AtomTypes::TPSAAtomTypes.pm module, TPSA value is calculated by adding
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27 up contributions of each appropriate atom type.
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28
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29 By default, MayaChemTools only uses nitrogen and oxygen atoms during
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30 calculation of TPSA and ignores phosphorous and sulfur atoms. [ Ref 90 -
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31 91 ]
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32
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33 METHODS
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34 new
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35 $NewTPSADescriptors = new MolecularDescriptors::TPSADescriptors(
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36 %NamesAndValues);
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37
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38 Using specified *TPSADescriptors* property names and values hash,
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39 new method creates a new object and returns a reference to newly
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40 created TPSADescriptors object. By default, the following properties
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41 are initialized:
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42
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43 Molecule = ''
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44 Type = 'TPSA'
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45 IgnorePhosphorus = 1
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46 IgnoreSulfur = 1
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47 @DescriptorNames = ('TPSA')
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48 @DescriptorValues = ('None')
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49
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50 Examples:
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51
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52 $TPSADescriptors = new MolecularDescriptors::TPSADescriptors(
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53 'Molecule' => $Molecule);
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54
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55 $TPSADescriptors = new MolecularDescriptors::TPSADescriptors();
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56
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57 $TPSADescriptors = new MolecularDescriptors::TPSADescriptors(
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58 'IgnorePhosphorus' => 0,
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59 'IgnoreSulfur' => 0);
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60
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61 $TPSADescriptors->SetMolecule($Molecule);
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62 $TPSADescriptors->GenerateDescriptors();
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63 print "TPSADescriptors: $TPSADescriptors\n";
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64
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65 GenerateDescriptors
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66 $TPSADescriptors->GenerateDescriptors();
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67
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68 Calculate TPSA value for a molecule and returns *TPSADescriptors*.
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69
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70 GetDescriptorNames
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71 @DescriptorNames = $TPSADescriptors->GetDescriptorNames();
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72 @DescriptorNames = MolecularDescriptors::TPSADescriptors::
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73 GetDescriptorNames();
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74
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75 Returns all available descriptor names as an array.
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76
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77 StringifyTPSADescriptors
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78 $String = $TPSADescriptors->StringifyTPSADescriptors();
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79
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80 Returns a string containing information about *TPSADescriptors*
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81 object.
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82
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83 AUTHOR
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84 Manish Sud <msud@san.rr.com>
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85
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86 SEE ALSO
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87 MolecularDescriptors.pm, MolecularDescriptorsGenerator.pm
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88
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89 COPYRIGHT
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90 Copyright (C) 2015 Manish Sud. All rights reserved.
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91
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92 This file is part of MayaChemTools.
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93
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94 MayaChemTools is free software; you can redistribute it and/or modify it
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95 under the terms of the GNU Lesser General Public License as published by
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96 the Free Software Foundation; either version 3 of the License, or (at
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97 your option) any later version.
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98
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