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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() : dp_mol(nullptr), 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;
Dict *dp_props;
std::string d_descrip;
}; // class FragmentCatalogEntry
} // namespace MolStandardize
} // namespace RDKit
#endif
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