#!/usr/bin/perl

#
# Converts mdls output to valid .smi SMILES file format to use in obgrep
# v1.1
# Corrected a problem with whitespace in net_sourceforge_openbabel_SMILES
# Created by Fredrik Wallner
# For more information, see www.wallner.nu/fredrik/?postid=4
#

@lines = (<>);

$text = join "", @lines;

while($text =~ m/(.+?)\s-+?\n.*?\(\"*(.*?)\"*\)\n/gs)
{
	$i++;
	$filename = $1;
	$smiles = $2;
	$smiles =~ s/\s//g;
	if($smiles =~ /,/) # multiple smiles
	{
		@smiles = split(',', $smiles);
		foreach(@smiles)
		{
			if(/\"?([^\"\s]+)\"?/)
			{
				print "$1\t$filename\n";
			}
		}
	}
	else
	{
		if($smiles =~ m/\"?([^\"\s]+)\"?/)
		{
			print "$1\t$filename\n";
		}
	}
}