diff mayachemtools/docs/modules/man3/AtomicDescriptors.3 @ 0:73ae111cf86f draft

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+.\" ========================================================================
+.\"
+.IX Title "ATOMICDESCRIPTORS 1"
+.TH ATOMICDESCRIPTORS 1 "2015-03-29" "perl v5.14.2" "MayaChemTools"
+.\" For nroff, turn off justification.  Always turn off hyphenation; it makes
+.\" way too many mistakes in technical documents.
+.if n .ad l
+.nh
+.SH "NAME"
+AtomicDescriptors \- AtomicDescriptors class
+.SH "SYNOPSIS"
+.IX Header "SYNOPSIS"
+use AtomicDescriptors::AtomicDescriptors;
+.PP
+use AtomicDescriptors::AtomicDescriptors qw(:all);
+.SH "DESCRIPTION"
+.IX Header "DESCRIPTION"
+\&\fBAtomicDescriptors\fR base class used to derive all other atomic descriptors classes provides the following methods:
+.PP
+new, GetDescriptorValue, GetDescriptorValues,
+IsDescriptorsGenerationSuccessful, SetDescriptorValue
+.PP
+\&\fBAtomicDescriptors\fR class is  derived from \fBObjectProperty\fR base class which provides methods not
+explicitly defined in \fBFingerprints\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
+.SS "\s-1METHODS\s0"
+.IX Subsection "METHODS"
+.IP "\fBnew\fR" 4
+.IX Item "new"
+.Vb 2
+\&    $NewAtomicDescriptors = new AtomicDescriptors::
+\&                            AtomicDescriptors(%NamesAndValues);
+.Ve
+.Sp
+Using specified \fIAtomicDescriptors\fR property names and values hash, \fBnew\fR method creates a new object
+and returns a reference to newly created \fBAtomicDescriptors\fR object. By default, following properties are
+initialized:
+.Sp
+.Vb 3
+\&    Molecule = \*(Aq\*(Aq;
+\&    Type = \*(Aq\*(Aq;
+\&    IgnoreHydrogens = 0;
+.Ve
+.IP "\fBGetDescriptorValue\fR" 4
+.IX Item "GetDescriptorValue"
+.Vb 1
+\&    $Value = $AtomicDescriptors\->GetDescriptorValue($Atom);
+.Ve
+.Sp
+Returns calculated atomic descriptor \fIValue\fR for specified \fIAtom\fR.
+.IP "\fBGetDescriptorValues\fR" 4
+.IX Item "GetDescriptorValues"
+.Vb 1
+\&    %Values = $AtomicDescriptors\->GetDescriptorValues();
+.Ve
+.Sp
+Returns calculated atomic descriptor values for all atoms as a hash with atom \s-1ID\s0
+and atomic descriptor values as key/value pairs.
+.IP "\fBIsDescriptorsGenerationSuccessful\fR" 4
+.IX Item "IsDescriptorsGenerationSuccessful"
+.Vb 2
+\&    $Status = $AtomicDescriptors\->
+\&              IsDescriptorsGenerationSuccessful();
+.Ve
+.Sp
+Returns 1 or 0 based on whether atomic desctiptors calculations was successful.
+For a successful atomic descriptors calculation, all atoms must have a value of other
+than a string \fINone\fR.
+.IP "\fBSetDescriptorValue\fR" 4
+.IX Item "SetDescriptorValue"
+.Vb 1
+\&    $AtomicDescriptors\->SetDescriptorValue($Atom, $Value);
+.Ve
+.Sp
+Sets specified atomic descriptor \fIValue\fR for \fIAtom\fR and returns \fI\f(CI$AtomicDescriptors\fI\fR.
+.SH "AUTHOR"
+.IX Header "AUTHOR"
+Manish Sud <[e-mail]>
+.SH "SEE ALSO"
+.IX Header "SEE ALSO"
+demo
+.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.