Ivan Tubert-Brohman > Chemistry-FormulaPattern > Chemistry::File::FormulaPattern

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Module Version: 0.10   Source  

NAME ^

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

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;

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 mok. All of the real work is done by Chemistry::FormulaPattern.

This module register the 'formula_pattern' format with Chemistry::Mol.

VERSION ^

0.10

SEE ALSO ^

Chemistry::Pattern, Chemistry::File, Chemistry::Mol, Chemistry::MacroMol, mok.

The PerlMol website http://www.perlmol.org/

AUTHOR ^

Ivan Tubert-Brohman <itub@cpan.org>

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.

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