Chemistry::File::FormulaPattern - Wrapper Chemistry::File class for Formula patterns
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;
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 the Chemistry::FormulaPattern manpage.
This module register the 'formula_pattern' format with the Chemistry::Mol manpage.
0.10
the Chemistry::Pattern manpage, the Chemistry::File manpage, the Chemistry::Mol manpage, the Chemistry::MacroMol manpage, mok.
The PerlMol website http://www.perlmol.org/
Ivan Tubert-Brohman <itub@cpan.org>
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.