diff mayachemtools/docs/modules/txt/EStateValuesDescriptors.txt @ 0:73ae111cf86f draft

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+NAME
+    EStateValuesDescriptors
+
+SYNOPSIS
+    use AtomicDescriptors::EStateValuesDescriptors;
+
+    use AtomicDescriptors::EStateValuesDescriptors qw(:all);
+
+DESCRIPTION
+    EStateValuesDescriptors class provides the following methods:
+
+    new, GenerateDescriptors, StringifyEStateValuesDescriptors
+
+    EStateValuesDescriptors is derived from AtomicValues class which in turn
+    is derived from ObjectProperty base class that provides methods not
+    explicitly defined in EStateValuesDescriptors, AtomicValues 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>();
+
+    For calculation of electrotopological state (E-state) values for
+    non-hydrogen atoms:
+
+    Let:
+
+        N = Principal quantum number or period number corresponding to
+            element symbol
+
+        Sigma = Number of sigma electrons involves in bonds to hydrogen and
+                non-hydrogen atoms attached to atom
+              = Number of sigma bonds to hydrogen and non-hydrogen atoms
+                attached to atom
+        PI = Number of PI electrons involved in bonds to non-hydrogen atoms
+             attached to atom
+           = Number of PI bonds to non-hydrogen atoms attached to atom
+
+        LP = Number of lone pair electrons on atom
+
+        Zv = Number of electrons in valence shell of atom
+
+        X = Number of non-hydrogen atom neighbors or heavy atoms attached
+            to atom
+        H = Number of implicit and explicit hydrogens for atom
+
+        Delta = Number of sigma electrons involved to bonds to non-hydrogen
+                atoms
+        DeltaV = ValenceDelta = Number of valence shell electrons not involved
+                 in bonding to hydrogen atoms
+
+        Ii = Intrinsic state value for atom i
+
+        DeltaIi = Sum of perturbations to intrinsic state value Ii of atom i
+                  by all other atoms besides atom i
+
+        DeltaIij = Perturbation to intrinsic state value Ii of atom i by atom j
+
+        Dij = Graph/bond distance between atom i and j
+        Rij = Dij + 1
+
+        Si = E-state value for atom i
+
+    Then:
+
+        Delta = Sigma - H = X
+
+        DeltaV = Zv - H
+               = Sigma + PI + LP - H
+
+        Ii = ( ( ( 2 / N ) ** 2 ) * DeltaV + 1 ) / Delta
+
+        DeltaIi = SUM ( (Ii - Ij) / (Rij ** 2) ) for j = 1 to num of atoms skipping atom i
+
+        Si = Ii + DeltaIi
+
+    The current release of MayaChemTools doesn't support calculation of
+    E-state values [ Ref 75-78 ] for hydrogens.
+
+  METHODS
+    new
+            $NewEStateValuesDescriptors = new AtomicDescriptors::
+                                          EStateValuesDescriptors(%NamesAndValues);
+
+        Using specified *EStateValuesDescriptors* property names and values
+        hash, new method creates a new object and returns a reference to
+        newly created EStateValuesDescriptors object. By default, the
+        following properties are initialized:
+
+            Molecule = ''
+            Type = 'EState'
+            IgnoreHydrogens = 1
+
+        Examples:
+
+            $EStateValuesDescriptors = new AtomicDescriptors::EStateValuesDescriptors(
+                                      'Molecule' => $Molecule,
+                                      'IgnoreHydrogens' => 1);
+
+    GenerateDescriptors
+            $EStateValuesDescriptors->GenerateDescriptors();
+
+        Calculates E-state atomic descriptors for all the atoms in a
+        molecule and returns *EStateValuesDescriptors*.
+
+    StringifyEStateValuesDescriptors
+            $String = $EStateValuesDescriptors->StringifyEStateValuesDescriptors();
+
+        Returns a string containing information about
+        *EStateValuesDescriptors* object.
+
+AUTHOR
+    Manish Sud <[e-mail]>
+
+SEE ALSO
+    AtomicDescriptors.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.
+