comparison docs/modules/txt/AtomsCountDescriptors.txt @ 0:4816e4a8ae95 draft default tip

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date Wed, 20 Jan 2016 09:23:18 -0500
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1 NAME
2 AtomsCountDescriptors
3
4 SYNOPSIS
5 use MolecularDescriptors::AtomsCountDescriptors;
6
7 use MolecularDescriptors::AtomsCountDescriptors qw(:all);
8
9 DESCRIPTION
10 AtomsCountDescriptors class provides the following methods:
11
12 new, GenerateDescriptors, GetDescriptorNames,
13 StringifyAtomsCountDescriptors
14
15 AtomsCountDescriptors is derived from MolecularDescriptors class which
16 in turn is derived from ObjectProperty base class that provides methods
17 not explicitly defined in AtomsCountDescriptors, MolecularDescriptors or
18 ObjectProperty classes using Perl's AUTOLOAD functionality. These
19 methods are generated on-the-fly for a specified object property:
20
21 Set<PropertyName>(<PropertyValue>);
22 $PropertyValue = Get<PropertyName>();
23 Delete<PropertyName>();
24
25 AtomsCountDescriptors class counts the number of atoms and heavy atoms
26 in a molecule corresponding to total number of atom and non-hydrogen
27 atoms respectively.
28
29 METHODS
30 new
31 $NewAtomsCountDescriptors = new MolecularDescriptors::
32 AtomsCountDescriptors(
33 %NamesAndValues);
34
35 Using specified *AtomsCountDescriptors* property names and values
36 hash, new method creates a new object and returns a reference to
37 newly created AtomsCountDescriptors object. By default, the
38 following properties are initialized:
39
40 Molecule = ''
41 Type = 'AtomsCount'
42
43 @DescriptorNames = ('Atoms', 'HeavyAtoms')
44 @DescriptorValues = ('None', 'None')
45
46 Examples:
47
48 $AtomsCountDescriptors = new AtomsCountDescriptors(
49 'Molecule' => $Molecule);
50
51 $AtomsCountDescriptors = new AtomsCountDescriptors();
52
53 $AtomsCountDescriptors->SetMolecule($Molecule);
54 $AtomsCountDescriptors->GenerateDescriptors();
55 print "AtomsCountDescriptors: $AtomsCountDescriptors\n";
56
57 GenerateDescriptors
58 $AtomsCountDescriptors->GenerateDescriptors();
59
60 Calculates number of atoms and heavy atoms in a molecule and returns
61 *AtomsCountDescriptors*.
62
63 GetDescriptorNames
64 @DescriptorNames = $AtomsCountDescriptors->GetDescriptorNames();
65 @DescriptorNames = MolecularDescriptors::AtomsCountDescriptors::
66 GetDescriptorNames();
67
68 Returns all available descriptor names as an array.
69
70 StringifyAtomsCountDescriptors
71 $String = $AtomsCountDescriptors->StringifyAtomsCountDescriptors();
72
73 Returns a string containing information about
74 *AtomsCountDescriptors* object.
75
76 AUTHOR
77 Manish Sud <msud@san.rr.com>
78
79 SEE ALSO
80 MolecularDescriptors.pm, MolecularDescriptorsGenerator.pm
81
82 COPYRIGHT
83 Copyright (C) 2015 Manish Sud. All rights reserved.
84
85 This file is part of MayaChemTools.
86
87 MayaChemTools is free software; you can redistribute it and/or modify it
88 under the terms of the GNU Lesser General Public License as published by
89 the Free Software Foundation; either version 3 of the License, or (at
90 your option) any later version.
91