FragmentCatalogEntry.h

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//
//  Copyright (C) 2018 Susan H. Leung
//
//   @@ 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_FRAGMENT_CATALOG_ENTRY_H__
#define __RD_FRAGMENT_CATALOG_ENTRY_H__
 
#include <Catalogs/CatalogEntry.h>
#include <GraphMol/Subgraphs/Subgraphs.h>
#include <GraphMol/Substruct/SubstructMatch.h>
#include "FragmentCatalogParams.h"
#include <GraphMol/RDKitBase.h>
 
namespace RDKit {
namespace MolStandardize {
 
class RDKIT_MOLSTANDARDIZE_EXPORT FragmentCatalogEntry
    : public RDCatalog::CatalogEntry {
 public:
  FragmentCatalogEntry() : d_descrip("") {
    dp_props = new Dict();
    setBitId(-1);
  }
 
  //            FragmentCatalogEntry(const ROMol *omol, const PATH_TYPE &path);
  //            FragmentCatalogEntry(const std::string &pickle);
 
  ~FragmentCatalogEntry() override {
    delete dp_mol;
    dp_mol = nullptr;
    delete dp_props;
    dp_props = nullptr;
  }
 
  // std::string getDescription() const override { return d_descrip; }
 
  unsigned int getOrder() const { return dp_mol->getNumBonds(); }
 
  void toStream(std::ostream &ss) const override;
  std::string Serialize() const override;
  void initFromStream(std::istream &ss) override;
  void initFromString(const std::string &text) override;
 
 private:
  ROMol *dp_mol{nullptr};
  Dict *dp_props;
  std::string d_descrip;
 
};  // class FragmentCatalogEntry
 
}  // namespace MolStandardize
}  // namespace RDKit
 
#endif