FragFPGenerator.h

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//
//  Copyright (C) 2003-2006 Rational Discovery LLC
//
//   @@ All Rights Reserved @@
//  This file is part of the RDKit.
//  The contents are covered by the terms of the BSD license
//  which is included in the file license.txt, found at the root
//  of the RDKit source tree.
//
#include <RDGeneral/export.h>
#ifndef _RD_FRAG_FP_GENERATOR_H_
#define _RD_FRAG_FP_GENERATOR_H_
 
#include <vector>
#include <Catalogs/Catalog.h>
#include "FragCatalogEntry.h"
#include "FragCatParams.h"
 
class ExplicitBitVect;
namespace RDKit {
class ROMol;
typedef RDCatalog::HierarchCatalog<FragCatalogEntry, FragCatParams, int>
    FragCatalog;
typedef std::vector<std::pair<int, int>> MatchVectType;
 
class RDKIT_FRAGCATALOG_EXPORT FragFPGenerator {
 public:
  FragFPGenerator() {}
 
  ExplicitBitVect *getFPForMol(const ROMol &mol, const FragCatalog &fcat);
 
 private:
  void computeFP(const ROMol &mol, const FragCatalog &fcat,
                 const MatchVectType &aidToFid, ExplicitBitVect *fp);
};
}  // namespace RDKit
 
#endif