Hi piscean.
I don't know much about chemistry, but I think I found a library that will help you.
Chemistry::File::Formula - Molecular formula reader/formatter
http://search.cpan.org/~itub/Chemistry-Mol-0.37/File/Formula.pm
I plugged the library into a basic script and it seems to parse the elements out in the way you need.
From here you should be able to parse each key/value in the formula hash and base your calcuation on the elements you need.
I hope this helps.
use strict;
use warnings;
use Data::Dumper;
use Chemistry::File::Formula;
while(<DATA>)
{
chomp;
my %formula = Chemistry::File::Formula->parse_formula("$_");
print "-" x 16, "\n";
print Dumper \%formula;
print "-" x 16, "\n";
}
__DATA__
C6H5OH
C6H9
Hg
Output:
C:\monks\calc_mass>perl calc_molecularmass.pl
----------------
$VAR1 = {
'H' => 6,
'O' => 1,
'C' => 6
};
----------------
----------------
$VAR1 = {
'H' => 9,
'C' => 6
};
----------------
----------------
$VAR1 = {
'Hg' => 1
};
----------------
C:\monks\calc_mass>
-
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