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

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+++ b/docs/modules/txt/MolecularDescriptors.txt	Wed Jan 20 09:23:18 2016 -0500
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+NAME
+    MolecularDescriptors - MolecularDescriptors class
+
+SYNOPSIS
+    use MolecularDescriptors::MolecularDescriptors;
+
+    use MolecularDescriptors::MolecularDescriptors qw(:all);
+
+DESCRIPTION
+    MolecularDescriptors base class used to derive all other molecular
+    descriptors classes provides the following methods:
+
+    new, AddDescriptorNames, AddDescriptorValues, GetDescriptorNames,
+    GetDescriptorNamesAndValues, GetDescriptorValueByName,
+    GetDescriptorValues, IsDescriptorsGenerationSuccessful,
+    SetDescriptorNames, SetDescriptorValues, SetMolecule, SetType
+
+    MolecularDescriptors class is derived from ObjectProperty base class
+    which provides methods not explicitly defined in Fingerprints 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>();
+
+  METHODS
+    new
+            $NewMolecularDescriptors = new MolecularDescriptors::
+                                       MolecularDescriptors(%NamesAndValues);
+
+        Using specified *MolecularDescriptors* property names and values
+        hash, new method creates a new object and returns a reference to
+        newly created MolecularDescriptors object. By default, following
+        properties are initialized:
+
+            Molecule = '';
+            Type = '';
+
+    AddDescriptorNames
+            $MolecularDescriptors->AddDescriptorNames(@Name);
+
+        Adds specified descriptor *Names* to the list of available
+        descriptor names and returns *MolecularDescriptors*.
+
+    AddDescriptorValues
+            $MolecularDescriptors->AddDescriptorValues(@Values);
+
+        Adds specified descriptor *Values* to the list of calculated
+        descriptor values and returns *MolecularDescriptors*.
+
+    GetDescriptorNames
+            @Names = $MolecularDescriptors->GetDescriptorNames();
+
+        Returns an array containing all available descriptor names.
+
+    GetDescriptorNamesAndValues
+            %NamesAndValuesReturn = $MolecularDescriptors->
+                                      GetDescriptorNamesAndValues();
+
+        Returns a hash containing all available descriptor names and
+        calculated values.
+
+    GetDescriptorValueByName
+            $Value = $MolecularDescriptors->
+                                      GetDescriptorValueByName($Name);
+
+        Returns calculated value for a specified descriptor name. A string
+        None is returned for unknown descriptor names or for those
+        descriptors whose values haven't been calculated.
+
+    GetDescriptorValues
+            @Values = $MolecularDescriptors->GetDescriptorValues();
+
+        Returns an array containing calculated descriptor values for all
+        available descriptors. Unless CalculateDescriptorsValues method has
+        been successfully invoked on a *MolecularDescriptors* object, value
+        of each descriptor corresponds to string None.
+
+    IsDescriptorsGenerationSuccessful
+            $Status = $MolecularDescriptors->
+                                      IsDescriptorsGenerationSuccessful();
+
+        Returns 1 or 0 based on whether molecular descriptors generation was
+        successful. For a successful molecular descriptors calculation, all
+        available descriptors must have a values other than a string *None*
+        which are set by CalculateDescriptorsValues method after successful
+        completion of descriptors calculation.
+
+    SetDescriptorNames
+            $MolecularDescriptors->SetDescriptorNames(@Names);
+
+        Sets names of available descriptors to specified names and returns
+        *MolecularDescriptors*.
+
+    SetDescriptorValues
+            $MolecularDescriptors->SetDescriptorValues(@Values);
+
+        Sets values of available descriptors to specified values and returns
+        *MolecularDescriptors*.
+
+    SetMolecule
+            $MolecularDescriptors->SetMolecule($Molecule);
+
+        Sets molecule to use during calculation of molecular descriptors and
+        returns *MolecularDescriptors*.
+
+    SetType
+            $MolecularDescriptors->SetType($Type);
+
+        Sets *Type* for *MolecularDescriptors* object and returns
+        *MolecularDescriptors*.
+
+AUTHOR
+    Manish Sud <[e-mail]>
+
+SEE ALSO
+    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.
+