MTK++ Latest version: 0.2.0

fingerPrint.h
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00001 
00033 #ifndef FINGERPRINT_H
00034 #define FINGERPRINT_H
00035 
00036 #include <iostream>
00037 #include <string>
00038 #include <vector>
00039 #include <algorithm>
00040 #include <cmath>
00041 
00042 namespace MTKpp
00043 {
00044 
00045 class collection;
00046 class molecule;
00047 class submolecule;
00048 class atom;
00049 struct Bond;
00050 class rings;
00051 class vector3d;
00052 
00053 struct ring;
00054 
00055 // ============================================================
00056 // Class : fingerPrint()
00057 // ------------------------------------------------------------
00101 // ============================================================
00102 class fingerPrint
00103 {
00104 public:
00108     fingerPrint();
00109 
00111     virtual ~fingerPrint();
00112 
00118     void generateSimpleFP(molecule* pMolecule, std::vector<unsigned int> &fp);
00119 
00129     int compareSimpleFP(std::vector<unsigned int> &fp1, std::vector<unsigned int> &fp2);
00130 
00136     void generateFragmentFP(molecule* pMolecule, std::vector<unsigned int> fp);
00137 
00143     void generate1DFP(molecule* pMolecule, std::vector<unsigned int> fp);
00144 
00145 protected:
00146 
00148     atom*          pAtom1;
00149 
00151     atom*          pAtom2;
00152 
00154     atom*          pAtom3;
00155 
00157     atom*          pAtom4;
00158 
00160     Bond*          pBond;
00161 
00163     Bond*          pBond1;
00164 
00166     Bond*          pBond2;
00167 };
00168 
00169 } // MTKpp namespace
00170 
00171 #endif // FINGERPRINT_H

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