00001 // -*- Mode: C++; tab-width: 2; -*- 00002 // vi: set ts=2: 00003 // 00004 // 00005 00006 #ifndef BALL_QSAR_CONNECTIVITYDESCRIPTORS_H 00007 #define BALL_QSAR_CONNECTIVITYDESCRIPTORS_H 00008 00009 #ifndef BALL_QSAR_CONNECTIVITYBASE_H 00010 # include <BALL/QSAR/connectivityBase.h> 00011 #endif 00012 00013 namespace BALL 00014 { 00015 // 2 connectivity descriptors 00016 00020 class BALL_EXPORT ZagrebIndex 00021 : public ConnectivityBase 00022 { 00023 public: 00024 00025 BALL_CREATE(ZagrebIndex) 00026 00027 00032 ZagrebIndex(); 00033 00036 ZagrebIndex(const ZagrebIndex& zi); 00037 00040 virtual ~ZagrebIndex(); 00042 00048 ZagrebIndex& operator = (const ZagrebIndex& zi); 00050 00054 double compute(AtomContainer& ac); 00056 }; 00057 00065 class BALL_EXPORT BalabanIndexJ 00066 : public ConnectivityBase 00067 { 00068 public: 00069 00070 BALL_CREATE(BalabanIndexJ) 00071 00072 00077 BalabanIndexJ(); 00078 00081 BalabanIndexJ(const BalabanIndexJ& bij); 00082 00085 virtual ~BalabanIndexJ(); 00087 00093 BalabanIndexJ& operator = (const BalabanIndexJ& bij); 00095 }; 00096 00097 } // namespace BALL 00098 00099 #endif // BALL_QSAR_CONNECTIVITYDESCRIPTORS_H 00100