File Coverage

blib/lib/Chemistry/File/FormulaPattern.pm

Criterion	Covered	Total	%
statement	15	15	100.0
branch			n/a
condition			n/a
subroutine	5	5	100.0
pod	1	1	100.0
total	21	21	100.0

package Chemistry::File::FormulaPattern;

$VERSION = '0.10';

=head1 NAME

Chemistry::File::FormulaPattern - Wrapper Chemistry::File class for Formula patterns

=head1 SYNOPSIS

    use Chemistry::File::FormulaPattern;

    # somehow get a bunch of molecules...
    use Chemistry::File::SDF;
    my @mols = Chemistry::Mol->read("file.sdf");

    # we want molecules with six carbons and 8 or more hydrogens
    my $patt = Chemistry::Pattern->new("C6H8-", format => "formula_pattern");

    for my $mol (@mols) {
        if ($patt->match($mol)) {
            print $mol->name, " has a nice formula!\n";
        }
    }

    # a concise way of selecting molecules with grep
    my @matches = grep { $patt->match($mol) } @mols;

=head1 DESCRIPTION

This is a wrapper class for reading Formula Patterns using the standard
Chemistry::Mol I/O interface. This allows Formula patterns to be used
interchangeably with other pattern languages such as SMARTS in the context of
programs such as L. All of the real work is done by
L.

This module register the 'formula_pattern' format with L.

=cut

use strict;
use warnings;
use base "Chemistry::File";
use Chemistry::FormulaPattern;

Chemistry::Mol->register_format(formula_pattern => __PACKAGE__);

sub parse_string {
    my ($self, $s, %opts) = @_;
    my $patt = Chemistry::FormulaPattern->new($s);
    #$patt->options(%opts);
    $patt;
}

1;

=head1 VERSION

0.10

=head1 SEE ALSO

L, L, L,
L, L.

The PerlMol website L

=head1 AUTHOR

Ivan Tubert-Brohman [e-mail]

=head1 COPYRIGHT

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

=cut