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comparison docs/modules/txt/WeightAndMassDescriptors.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 WeightAndMassDescriptors
3
4 SYNOPSIS
5 use MolecularDescriptors::WeightAndMassDescriptors;
6
7 use MolecularDescriptors::WeightAndMassDescriptors qw(:all);
8
9 DESCRIPTION
10 WeightAndMassDescriptors class provides the following methods:
11
12 new, GenerateDescriptors, GetDescriptorNames,
13 StringifyWeightAndMassDescriptors
14
15 WeightAndMassDescriptors is derived from MolecularDescriptors class
16 which in turn is derived from ObjectProperty base class that provides
17 methods not explicitly defined in WeightAndMassDescriptors,
18 MolecularDescriptors or ObjectProperty classes using Perl's AUTOLOAD
19 functionality. These methods are generated on-the-fly for a specified
20 object property:
21
22 Set<PropertyName>(<PropertyValue>);
23 $PropertyValue = Get<PropertyName>();
24 Delete<PropertyName>();
25
26 WeightAndMassDescriptors calculates molecular weight and exact mass
27 descriptors using methods available in Molecule class.
28
29 METHODS
30 new
31 $NewWeightAndMassDescriptors = new MolecularDescriptors::
32 WeightAndMassDescriptors(
33 %NamesAndValues);
34
35 Using specified *WeightAndMassDescriptors* property names and values
36 hash, new method creates a new object and returns a reference to
37 newly created WeightAndMassDescriptors object. By default, the
38 following properties are initialized:
39
40 Molecule = ''
41 Type = 'WeightAndMass'
42 WeightPrecision = 2;
43 MassPrecision = 4;
44
45 @DescriptorNames = ('MolecularWeight', 'ExactMass')
46 @DescriptorValues = ('None', 'None')
47
48 Examples:
49
50 $WeightAndMassDescriptors = new MolecularDescriptors::
51 WeightAndMassDescriptors(
52 'Molecule' => $Molecule);
53
54 $WeightAndMassDescriptors = new MolecularDescriptors::
55 WeightAndMassDescriptors();
56
57 $WeightAndMassDescriptors->SetMolecule($Molecule);
58 $WeightAndMassDescriptors->GenerateDescriptors();
59 print "WeightAndMassDescriptors: $WeightAndMassDescriptors\n";
60
61 GenerateDescriptors
62 $WeightAndMassDescriptors->GenerateDescriptors();
63
64 Calculates molecular weight and exact mass of a molecule and returns
65 *WeightAndMassDescriptors*.
66
67 GetDescriptorNames
68 @DescriptorNames = $WeightAndMassDescriptors->GetDescriptorNames();
69 @DescriptorNames = MolecularDescriptors::WeightAndMassDescriptors::
70 GetDescriptorNames();
71
72 Returns all available descriptor names as an array.
73
74 SetMassPrecision
75 $WeightAndMassDescriptors->SetMassPrecision($Precision);
76
77 Sets precision for calculated exact mass value and returns
78 *WeightAndMassDescriptors*.
79
80 SetWeightPrecision
81 $WeightAndMassDescriptors->SetWeightPrecision($Precision);
82
83 Sets precision for calculated molecular weight value and returns
84 *WeightAndMassDescriptors*.
85
86 StringifyWeightAndMassDescriptors
87 $String = $WeightAndMassDescriptors->StringifyWeightAndMassDescriptors();
88
89 Returns a string containing information about
90 *WeightAndMassDescriptors* object.
91
92 AUTHOR
93 Manish Sud <msud@san.rr.com>
94
95 SEE ALSO
96 MolecularDescriptors.pm, MolecularDescriptorsGenerator.pm
97
98 COPYRIGHT
99 Copyright (C) 2015 Manish Sud. All rights reserved.
100
101 This file is part of MayaChemTools.
102
103 MayaChemTools is free software; you can redistribute it and/or modify it
104 under the terms of the GNU Lesser General Public License as published by
105 the Free Software Foundation; either version 3 of the License, or (at
106 your option) any later version.
107