DEF mnmacpro.ncl.ac.uk martin 0.1 LidiaAcedrg 11:06 21/Nov/14 LidiaAcedrg CString True MOL,SMILES,SKETCH a MOL file,a SMILES string,a sketch SKETCH Start from CString 3 3 DRG Three letter code for new molecule CMDLMolDataFile True True True True CString CString True RDKIT,ACEDRG,BOTH RDKit,ACEDRG,Both RDKIT CInt 500 CList CMDLMolDataFile True CList CDictDataFile True CList CPdbDataFile True