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.\" ========================================================================
.\"
.IX Title "MOLECULARFORMULA 1"
.TH MOLECULARFORMULA 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"
MolecularFormula
.SH "SYNOPSIS"
.IX Header "SYNOPSIS"
use MolecularFormula;
.PP
use MolecularFormula qw(:all);
.SH "DESCRIPTION"
.IX Header "DESCRIPTION"
\&\fBMolecularFormula\fR module provides the following functions:
.PP
CalculateElementalComposition, CalculateExactMass, CalculateMolecularWeight,
FormatCompositionInfomation, GetElementsAndCount, IsMolecularFormula
.SH "FUNCTIONS"
.IX Header "FUNCTIONS"
.IP "\fBCalculateMolecularWeight\fR" 4
.IX Item "CalculateMolecularWeight"
.Vb 1
\&    $MolecularWeight = CalculateMolecularWeight($MolecularFormula);
.Ve
.Sp
Calculates and returns the molecular weight for a specified \fIMolecularFormula\fR.
.IP "\fBCalculateElementalComposition\fR" 4
.IX Item "CalculateElementalComposition"
.Vb 2
\&    ($ElementsRef, $ElementCompositionRef) =
\&       CalculateElementalComposition($MolecularFormula);
.Ve
.Sp
Calculates the percent composition in a specified \fIMolecularFormula\fR and returns references
to arrays containing elements and their percent composition.
.IP "\fBCalculateExactMass\fR" 4
.IX Item "CalculateExactMass"
.Vb 1
\&    $ExactMass = CalculateMolecularWeight($MolecularFormula);
.Ve
.Sp
Calculates and returns the exact mass for a specified \fIMolecularFormula\fR.
.IP "\fBFormatCompositionInfomation\fR" 4
.IX Item "FormatCompositionInfomation"
.Vb 2
\&    $FormattedString = FormatCompositionInfomation($ElementsRef,
\&                       $ElementCompositionRef, [$Precision]);
.Ve
.Sp
Returns a formatted elemental composition string using references to elements and elemental
composition arrays. Precision is an optional parameter; its default value is \fI2\fR.
.IP "\fBGetElementsAndCount\fR" 4
.IX Item "GetElementsAndCount"
.Vb 2
\&    ($ElementsRef, $ElementCountRef) = GetElementsAndCount(
\&                                       $MolecularFormula);
.Ve
.Sp
Retrieves elements and their count composition in a specified \fIMolecularFormula\fR and
returns references to arrays containing elements and their count.
.IP "\fBIsMolecularFormula\fR" 4
.IX Item "IsMolecularFormula"
.Vb 2
\&    $Status = IsMolecularFormula($MolecularFormula);
\&    ($Status, $ErrorMsg) = IsMolecularFormula($MolecularFormula);
.Ve
.Sp
Returns 1 or 0 a based on whether it's a valid \fIMolecularFormula\fR.
.SH "AUTHOR"
.IX Header "AUTHOR"
Manish Sud <[e-mail]>
.SH "SEE ALSO"
.IX Header "SEE ALSO"
Molecule.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.