RDCode: FragFPGenerator.h Source File

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# FragFPGenerator.h

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    00001 //
    00002 //  Copyright (C) 2003-2006 Rational Discovery LLC
    00003 //
    00004 //   @@ All Rights Reserved  @@
    00005 //
    00006 #ifndef _RD_FRAG_FP_GENERATOR_H_
    00007 #define _RD_FRAG_FP_GENERATOR_H_
    00008
    00009 #include <vector>
    00010 #include <Catalogs/Catalog.h>
    00011 #include "FragCatalogEntry.h"
    00012 #include "FragCatParams.h"
    00013
    00014 class ExplicitBitVect;
    00015 namespace RDKit {
    00016   class ROMol;
    00017   typedef RDCatalog::HierarchCatalog<FragCatalogEntry, FragCatParams, int> FragCatalog;
    00018   typedef std::vector< std::pair<int,int> > MatchVectType;
    00019
    00020
    00021   class FragFPGenerator {
    00022   public:
    00023     FragFPGenerator() {}
    00024
    00025     ExplicitBitVect *getFPForMol(const ROMol &mol, const FragCatalog &fcat);
    00026
    00027   private:
    00028     void computeFP(const ROMol &mol, const FragCatalog &fcat,
    00029                    const MatchVectType &aidToFid, ExplicitBitVect *fp);
    00030   };
    00031 }
    00032
    00033 #endif