NAME

Chemistry::File::SMILES - SMILES parser

SYNOPSYS

#!/usr/bin/perl
use Chemistry::File::SMILES;

my $s = 'C1CC1(=O)[O-]';
my $mol = Chemistry::Mol->parse($s, format => 'smiles');

DESCRIPTION

This module parses a SMILES (Simplified Molecular Input Line Entry Specification) string. It registers the 'smiles' format with Chemistry::Mol.

BUGS

The SMILES specification is not fully implemented yet. For example, branches that start before an atom (such as (OC)C, which should be equivalent to C(CO) and COC).

SEE ALSO

Chemistry::Mol, Chemistry::File

The SMILES Home Page at http://www.daylight.com/dayhtml/smiles/ The Daylight Theory Manual at http://www.daylight.com/dayhtml/doc/theory/theory.smiles.html

AUTHOR

Ivan Tubert <itub@cpan.org>

COPYRIGHT

Copyright (c) 2004 Ivan Tubert. All rights reserved. This program is free software; you can redistribute it and/or modify it under the same terms as Perl itself.