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