comparison docs/modules/txt/Fsp3CarbonsDescriptors.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 Fsp3CarbonsDescriptors
3
4 SYNOPSIS
5 use MolecularDescriptors::Fsp3CarbonsDescriptors;
6
7 use MolecularDescriptors::Fsp3CarbonsDescriptors qw(:all);
8
9 DESCRIPTION
10 Fsp3CarbonsDescriptors class provides the following methods:
11
12 new, GenerateDescriptors, GetDescriptorNames,
13 StringifyFsp3CarbonsDescriptors
14
15 Fsp3CarbonsDescriptors is derived from MolecularDescriptors class which
16 in turn is derived from ObjectProperty base class that provides methods
17 not explicitly defined in Fsp3CarbonsDescriptors, MolecularDescriptors
18 or 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 Fraction sp3 carbons (Fsp3Carbons) [ Ref 115-116, Ref 119 ] value is
26 calculated by dividing the number of sp3 carbons (Sp3Carbons) with the
27 total number of carbons in a molecule.
28
29 METHODS
30 new
31 $NewFsp3CarbonsDescriptors = new MolecularDescriptors::
32 Fsp3CarbonsDescriptors(%NamesAndValues);
33
34 Using specified *Fsp3CarbonsDescriptors* property names and values
35 hash, new method creates a new object and returns a reference to
36 newly created Fsp3CarbonsDescriptors object. By default, the
37 following properties are initialized:
38
39 Molecule = ''
40 Type = 'Fsp3Carbons'
41 @DescriptorNames = ('Fsp3Carbons', 'Sp3Carbons')
42 @DescriptorValues = ('None', 'None')
43
44 Examples:
45
46 $Fsp3CarbonsDescriptors = new MolecularDescriptors::Fsp3CarbonsDescriptors(
47 'Molecule' => $Molecule);
48
49 $Fsp3CarbonsDescriptors = new MolecularDescriptors::Fsp3CarbonsDescriptors();
50
51 $Fsp3CarbonsDescriptors->SetMolecule($Molecule);
52 $Fsp3CarbonsDescriptors->GenerateDescriptors();
53 print "Fsp3CarbonsDescriptors: $Fsp3CarbonsDescriptors\n";
54
55 GenerateDescriptors
56 $Fsp3CarbonsDescriptors->GenerateDescriptors();
57
58 Calculates Fsp3Carbons and Sp3Carbons values for a molecule and
59 returns *Fsp3CarbonsDescriptors*.
60
61 GetDescriptorNames
62 @DescriptorNames = $Fsp3CarbonsDescriptors->GetDescriptorNames();
63 @DescriptorNames = MolecularDescriptors::Fsp3CarbonsDescriptors::
64 GetDescriptorNames();
65
66 Returns all available descriptor names as an array.
67
68 StringifyFsp3CarbonsDescriptors
69 $String = $Fsp3CarbonsDescriptors->StringifyFsp3CarbonsDescriptors();
70
71 Returns a string containing information about
72 *Fsp3CarbonsDescriptors* object.
73
74 AUTHOR
75 Manish Sud <msud@san.rr.com>
76
77 SEE ALSO
78 MolecularDescriptors.pm, MolecularDescriptorsGenerator.pm
79
80 COPYRIGHT
81 Copyright (C) 2015 Manish Sud. All rights reserved.
82
83 This file is part of MayaChemTools.
84
85 MayaChemTools is free software; you can redistribute it and/or modify it
86 under the terms of the GNU Lesser General Public License as published by
87 the Free Software Foundation; either version 3 of the License, or (at
88 your option) any later version.
89