file = new File("/Users/valentingeorgiev/bioclipse-workspace/apilak/CYP2d6.smi")
list = cdk.createMoleculeList()
file.eachLine { line ->
	 String[] parts = line.split()
	 smiles = parts[0]
		if (!smiles.contains("smiles")) {
			mol = cdk.fromSMILES(smiles);
			list.add(mol)
		}
}
cdk.saveSDFile("/Virtual/test.sdf", list)