#!/usr/local/bin/perl
#
# get_smiles
#
# Gets the smiles string of the specified compound from one of the specified files
#
# Arguments:
#	$name		The name of the compound to find the smiles for
#	*smiles_files	The array of smiles files indexed by prefix
#	*file_prefixes	The array of prefixes within the files indexed by the prefix of
#			the compound name (compound name prefix and the prefix of the
#			compound name in the file are not necessarily the same).
#
# Return Values:
#	The smiles string on success, "?" string on failure
#
# Modification History:
#	08/8/96 - mjc - Original Code
#
#	09/4/96 - tnd - doesn't get cmpds like "E-", "X-" from SC file
#		  fixed this problem
#
#	10/6/96 - tjo - use gdbm to directly look up smiles from name.
#	1/7/97  - tjo - special case for MFCD (ACD) compound names
#
use GDBM_File;
#@AnyDBM_File::ISA = qw(DB_File GDBM_File NDBM_File);
@AnyDBM_File::ISA = qw(GDBM_File);

sub get_smiles {
	local( $name, *smiles_files, *file_prefixes ) = @_;
	local( $finished, $smi, $cmpd ) = ( 0, "", "" );

	# Go through the file specified for the given prefix
	($prefix,$id) = split( /-/, $name );
# tjo special case for MFCD (ACD) compound names
	($prefix,$id) = ($1,$2) if $name =~ /^(MFCD)(\d*)$/ ;
# tnd	$filename = $smiles_files{$prefix};
	$file_prefix = $file_prefixes{$prefix};
# tnd	add the following
	$filename = $smiles_files{$file_prefix};
	if ($filename) {
	 $opensmi = dbmopen(SMILES, $filename, undef);
	 if ($opensmi) {
		# Find the compound name
		$smi = $SMILES{$name};
 		dbmclose(SMILES);
		if ($smi) {
			$smi;
		} else {
			'?';
		}
	 } else {
		&errorexit( "<H2>Smiles file \"$filename\" does not exist. ".
                 "Please inform $admin at $admin_email.  Thank you.</H2>" );
		exit 1;
	 }
	} else {
	 '?';
	}
}
1; #return true