MolCatalogEntry.h

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//
//  Copyright (C) 2006 Greg Landrum
//
#include <RDGeneral/export.h>
#ifndef _RD_MOLCATALOGENTRY_H_
#define _RD_MOLCATALOGENTRY_H_
 
#include <RDGeneral/Dict.h>
#include <Catalogs/CatalogEntry.h>
#include <fstream>
#include <string>
 
namespace RDKit {
class ROMol;
 
//! This class is used to store ROMol objects in a MolCatalog
class RDKIT_MOLCATALOG_EXPORT MolCatalogEntry : public RDCatalog::CatalogEntry {
 public:
  MolCatalogEntry() : d_descrip("") {
    dp_props = new Dict();
    setBitId(-1);
  }
 
  //! copy constructor
  MolCatalogEntry(const MolCatalogEntry &other);
 
  //! create an entry to hold the provided ROMol
  /*!
    The MolCatalogEntry takes ownership of the pointer
   */
  MolCatalogEntry(const ROMol *omol);
 
  //! construct from a pickle
  MolCatalogEntry(const std::string &pickle) {
    dp_mol = nullptr;
    dp_props = nullptr;
    this->initFromString(pickle);
  }
 
  ~MolCatalogEntry() override;
 
  std::string getDescription() const override { return d_descrip; }
 
  void setDescription(std::string val) { d_descrip = val; }
 
  unsigned int getOrder() const { return d_order; }
  void setOrder(unsigned int order) { d_order = order; }
 
  const ROMol *getMol() const { return dp_mol; }
  //! hold the provided ROMol
  /*!
    The MolCatalogEntry takes ownership of the pointer.
    If the MolCatalogEntry already has a molecule, this one will be deleted.
   */
  void setMol(const ROMol *molPtr);
 
  //! set a named property
  template <typename T>
  void setProp(const char *key, T &val) const {
    dp_props->setVal(key, val);
  }
 
  //! \overload
  template <typename T>
  void setProp(const std::string &key, T &val) const {
    setProp(key.c_str(), val);
  }
 
  //! get the value of a named property
  template <typename T>
  void getProp(const char *key, T &res) const {
    dp_props->getVal(key, res);
  }
  //! \overload
  template <typename T>
  void getProp(const std::string &key, T &res) const {
    getProp(key.c_str(), res);
  }
 
  //! returns true if such a property exists
  bool hasProp(const char *key) const {
    if (!dp_props) {
      return false;
    }
    return dp_props->hasVal(key);
  }
  //! \overload
  bool hasProp(const std::string &key) const { return hasProp(key.c_str()); }
 
  //! clears a named property
  void clearProp(const char *key) const { dp_props->clearVal(key); }
  //! \overload
  void clearProp(const std::string &key) const { clearProp(key.c_str()); }
 
  //! serializes this entry to the stream
  void toStream(std::ostream &ss) const override;
  //! returns a serialized (pickled) form of the entry
  std::string Serialize() const override;
  //! initialize from a stream containing a pickle
  void initFromStream(std::istream &ss) override;
  //! initialize from a string containing a pickle
  void initFromString(const std::string &text) override;
 
 private:
  const ROMol *dp_mol{nullptr};
  Dict *dp_props;
 
  unsigned int d_order{0};
  std::string d_descrip;
};
}  // namespace RDKit
 
#endif