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1 NAME
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2 AtomicDescriptors - AtomicDescriptors class
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3
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4 SYNOPSIS
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5 use AtomicDescriptors::AtomicDescriptors;
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6
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7 use AtomicDescriptors::AtomicDescriptors qw(:all);
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8
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9 DESCRIPTION
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10 AtomicDescriptors base class used to derive all other atomic descriptors
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11 classes provides the following methods:
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12
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13 new, GetDescriptorValue, GetDescriptorValues,
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14 IsDescriptorsGenerationSuccessful, SetDescriptorValue
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15
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16 AtomicDescriptors class is derived from ObjectProperty base class which
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17 provides methods not explicitly defined in Fingerprints 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 METHODS
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26 new
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27 $NewAtomicDescriptors = new AtomicDescriptors::
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28 AtomicDescriptors(%NamesAndValues);
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29
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30 Using specified *AtomicDescriptors* property names and values hash,
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31 new method creates a new object and returns a reference to newly
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32 created AtomicDescriptors object. By default, following properties
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33 are initialized:
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34
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35 Molecule = '';
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36 Type = '';
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37 IgnoreHydrogens = 0;
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38
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39 GetDescriptorValue
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40 $Value = $AtomicDescriptors->GetDescriptorValue($Atom);
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41
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42 Returns calculated atomic descriptor *Value* for specified *Atom*.
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43
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44 GetDescriptorValues
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45 %Values = $AtomicDescriptors->GetDescriptorValues();
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46
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47 Returns calculated atomic descriptor values for all atoms as a hash
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48 with atom ID and atomic descriptor values as key/value pairs.
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49
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50 IsDescriptorsGenerationSuccessful
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51 $Status = $AtomicDescriptors->
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52 IsDescriptorsGenerationSuccessful();
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53
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54 Returns 1 or 0 based on whether atomic desctiptors calculations was
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55 successful. For a successful atomic descriptors calculation, all
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56 atoms must have a value of other than a string *None*.
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57
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58 SetDescriptorValue
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59 $AtomicDescriptors->SetDescriptorValue($Atom, $Value);
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60
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61 Sets specified atomic descriptor *Value* for *Atom* and returns
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62 *$AtomicDescriptors*.
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63
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64 AUTHOR
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65 Manish Sud <msud@san.rr.com>
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66
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67 SEE ALSO
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68 demo
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69
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70 COPYRIGHT
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71 Copyright (C) 2015 Manish Sud. All rights reserved.
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72
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73 This file is part of MayaChemTools.
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74
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75 MayaChemTools is free software; you can redistribute it and/or modify it
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76 under the terms of the GNU Lesser General Public License as published by
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77 the Free Software Foundation; either version 3 of the License, or (at
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78 your option) any later version.
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79
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