Mercurial > repos > deepakjadmin > mayatool3_test2
comparison docs/modules/txt/AtomsCountDescriptors.txt @ 0:4816e4a8ae95 draft default tip
Uploaded
author | deepakjadmin |
---|---|
date | Wed, 20 Jan 2016 09:23:18 -0500 |
parents | |
children |
comparison
equal
deleted
inserted
replaced
-1:000000000000 | 0:4816e4a8ae95 |
---|---|
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 |