public static String generateMDL ( final HELM2Notation helm2notation ) throws BuilderMoleculeException , CTKException , NotationException , ChemistryException { LOG . debug ( "Generate smiles representation for the whole HELM molecule" ) ; String smiles = SMILES . getSMILESForAll ( helm2notation ) ; LOG . debug ( "Convert smiles to mol" ) ; return Chemistry . getInstance ( ) . getManipulator ( ) . convert ( smiles , AbstractChemistryManipulator . StType . SMILES ) ; }
method to generate MDL for a HELM molecule