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

Uploaded

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+++ b/docs/modules/txt/AtomsCountDescriptors.txt	Wed Jan 20 09:23:18 2016 -0500
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+NAME
+    AtomsCountDescriptors
+
+SYNOPSIS
+    use MolecularDescriptors::AtomsCountDescriptors;
+
+    use MolecularDescriptors::AtomsCountDescriptors qw(:all);
+
+DESCRIPTION
+    AtomsCountDescriptors class provides the following methods:
+
+    new, GenerateDescriptors, GetDescriptorNames,
+    StringifyAtomsCountDescriptors
+
+    AtomsCountDescriptors is derived from MolecularDescriptors class which
+    in turn is derived from ObjectProperty base class that provides methods
+    not explicitly defined in AtomsCountDescriptors, MolecularDescriptors or
+    ObjectProperty classes using Perl's AUTOLOAD functionality. These
+    methods are generated on-the-fly for a specified object property:
+
+        Set<PropertyName>(<PropertyValue>);
+        $PropertyValue = Get<PropertyName>();
+        Delete<PropertyName>();
+
+    AtomsCountDescriptors class counts the number of atoms and heavy atoms
+    in a molecule corresponding to total number of atom and non-hydrogen
+    atoms respectively.
+
+  METHODS
+    new
+            $NewAtomsCountDescriptors = new MolecularDescriptors::
+                                        AtomsCountDescriptors(
+                                        %NamesAndValues);
+
+        Using specified *AtomsCountDescriptors* property names and values
+        hash, new method creates a new object and returns a reference to
+        newly created AtomsCountDescriptors object. By default, the
+        following properties are initialized:
+
+            Molecule = ''
+            Type = 'AtomsCount'
+
+            @DescriptorNames = ('Atoms', 'HeavyAtoms')
+            @DescriptorValues = ('None', 'None')
+
+        Examples:
+
+            $AtomsCountDescriptors = new AtomsCountDescriptors(
+                                      'Molecule' => $Molecule);
+
+            $AtomsCountDescriptors = new AtomsCountDescriptors();
+
+            $AtomsCountDescriptors->SetMolecule($Molecule);
+            $AtomsCountDescriptors->GenerateDescriptors();
+            print "AtomsCountDescriptors: $AtomsCountDescriptors\n";
+
+    GenerateDescriptors
+            $AtomsCountDescriptors->GenerateDescriptors();
+
+        Calculates number of atoms and heavy atoms in a molecule and returns
+        *AtomsCountDescriptors*.
+
+    GetDescriptorNames
+            @DescriptorNames = $AtomsCountDescriptors->GetDescriptorNames();
+            @DescriptorNames = MolecularDescriptors::AtomsCountDescriptors::
+                               GetDescriptorNames();
+
+        Returns all available descriptor names as an array.
+
+    StringifyAtomsCountDescriptors
+            $String = $AtomsCountDescriptors->StringifyAtomsCountDescriptors();
+
+        Returns a string containing information about
+        *AtomsCountDescriptors* object.
+
+AUTHOR
+    Manish Sud <[e-mail]>
+
+SEE ALSO
+    MolecularDescriptors.pm, MolecularDescriptorsGenerator.pm
+
+COPYRIGHT
+    Copyright (C) 2015 Manish Sud. All rights reserved.
+
+    This file is part of MayaChemTools.
+
+    MayaChemTools is free software; you can redistribute it and/or modify it
+    under the terms of the GNU Lesser General Public License as published by
+    the Free Software Foundation; either version 3 of the License, or (at
+    your option) any later version.
+