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.\" ========================================================================
.\"
.IX Title "ESTATEVALUESDESCRIPTORS 1"
.TH ESTATEVALUESDESCRIPTORS 1 "2015-03-29" "perl v5.14.2" "MayaChemTools"
.\" For nroff, turn off justification.  Always turn off hyphenation; it makes
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.SH "NAME"
EStateValuesDescriptors
.SH "SYNOPSIS"
.IX Header "SYNOPSIS"
use AtomicDescriptors::EStateValuesDescriptors;
.PP
use AtomicDescriptors::EStateValuesDescriptors qw(:all);
.SH "DESCRIPTION"
.IX Header "DESCRIPTION"
\&\fBEStateValuesDescriptors\fR class provides the following methods:
.PP
new, GenerateDescriptors, StringifyEStateValuesDescriptors
.PP
\&\fBEStateValuesDescriptors\fR is derived from \fBAtomicValues\fR class which in turn
is  derived from \fBObjectProperty\fR base class that provides methods not explicitly defined
in \fBEStateValuesDescriptors\fR, \fBAtomicValues\fR or \fBObjectProperty\fR classes using Perl's
\&\s-1AUTOLOAD\s0 functionality. These methods are generated on-the-fly for a specified object property:
.PP
.Vb 3
\&    Set<PropertyName>(<PropertyValue>);
\&    $PropertyValue = Get<PropertyName>();
\&    Delete<PropertyName>();
.Ve
.PP
For calculation of electrotopological state (E\-state) values for non-hydrogen atoms:
.PP
Let:
.PP
.Vb 2
\&    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
.Ve
.PP
Then:
.PP
.Vb 1
\&    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
.Ve
.PP
The current release of MayaChemTools doesn't support calculation of E\-state
values [ Ref 75\-78 ] for hydrogens.
.SS "\s-1METHODS\s0"
.IX Subsection "METHODS"
.IP "\fBnew\fR" 4
.IX Item "new"
.Vb 2
\&    $NewEStateValuesDescriptors = new AtomicDescriptors::
\&                                  EStateValuesDescriptors(%NamesAndValues);
.Ve
.Sp
Using specified \fIEStateValuesDescriptors\fR property names and values hash, \fBnew\fR
method creates a new object and returns a reference to newly created \fBEStateValuesDescriptors\fR
object. By default, the following properties are initialized:
.Sp
.Vb 3
\&    Molecule = \*(Aq\*(Aq
\&    Type = \*(AqEState\*(Aq
\&    IgnoreHydrogens = 1
.Ve
.Sp
Examples:
.Sp
.Vb 3
\&    $EStateValuesDescriptors = new AtomicDescriptors::EStateValuesDescriptors(
\&                              \*(AqMolecule\*(Aq => $Molecule,
\&                              \*(AqIgnoreHydrogens\*(Aq => 1);
.Ve
.IP "\fBGenerateDescriptors\fR" 4
.IX Item "GenerateDescriptors"
.Vb 1
\&    $EStateValuesDescriptors\->GenerateDescriptors();
.Ve
.Sp
Calculates E\-state atomic descriptors for all the atoms in a molecule and returns
\&\fIEStateValuesDescriptors\fR.
.IP "\fBStringifyEStateValuesDescriptors\fR" 4
.IX Item "StringifyEStateValuesDescriptors"
.Vb 1
\&    $String = $EStateValuesDescriptors\->StringifyEStateValuesDescriptors();
.Ve
.Sp
Returns a string containing information about \fIEStateValuesDescriptors\fR object.
.SH "AUTHOR"
.IX Header "AUTHOR"
Manish Sud <[e-mail]>
.SH "SEE ALSO"
.IX Header "SEE ALSO"
AtomicDescriptors.pm
.SH "COPYRIGHT"
.IX Header "COPYRIGHT"
Copyright (C) 2015 Manish Sud. All rights reserved.
.PP
This file is part of MayaChemTools.
.PP
MayaChemTools is free software; you can redistribute it and/or modify it under
the terms of the \s-1GNU\s0 Lesser General Public License as published by the Free
Software Foundation; either version 3 of the License, or (at your option)
any later version.