FragCatalogEntry.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_FRAGCATALOGENTRY_H_
#define _RD_FRAGCATALOGENTRY_H_
 
#include "FragCatParams.h"
#include <RDGeneral/utils.h>
#include <Catalogs/CatalogEntry.h>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/Subgraphs/Subgraphs.h>
#include <GraphMol/Subgraphs/SubgraphUtils.h>
#include <GraphMol/SmilesParse/SmilesWrite.h>
#include <GraphMol/Substruct/SubstructMatch.h>
#include <map>
#include <sstream>
 
namespace RDKit {
 
class RDKIT_FRAGCATALOG_EXPORT FragCatalogEntry
    : public RDCatalog::CatalogEntry {
 public:
  FragCatalogEntry() : d_descrip("") {
    dp_props = new Dict();
    setBitId(-1);
  }
 
  FragCatalogEntry(const ROMol *omol, const PATH_TYPE &path,
                   const MatchVectType &aidToFid);
  FragCatalogEntry(const std::string &pickle);
 
  ~FragCatalogEntry() override {
    delete dp_mol;
    dp_mol = nullptr;
    if (dp_props) {
      delete dp_props;
      dp_props = nullptr;
    }
  }
 
  std::string getDescription() const override { return d_descrip; }
 
  void setDescription(const std::string &val) { d_descrip = val; }
 
  void setDescription(const FragCatParams *params);
 
  // check if this fragment matches the one specified
  //
 
  bool match(const FragCatalogEntry *other, double tol) const;
 
  Subgraphs::DiscrimTuple getDiscrims() const;
 
  unsigned int getOrder() const { return dp_mol->getNumBonds(); }
 
  const INT_INT_VECT_MAP &getFuncGroupMap() const { return d_aToFmap; }
 
  // REVIEW: this should be removed?
  std::string getSmarts() { return ""; }
 
  // FUnctions on the property dictionary
  template <typename T>
  void setProp(const char *key, T &val) const {
    dp_props->setVal(key, val);
  }
 
  template <typename T>
  void setProp(const std::string &key, T &val) const {
    setProp(key.c_str(), val);
  }
 
  void setProp(const char *key, int val) const { dp_props->setVal(key, val); }
 
  void setProp(const std::string &key, int val) const {
    setProp(key.c_str(), val);
  }
 
  void setProp(const char *key, float val) const { dp_props->setVal(key, val); }
 
  void setProp(const std::string &key, float val) const {
    setProp(key.c_str(), val);
  }
 
  void setProp(const std::string &key, std::string &val) const {
    setProp(key.c_str(), val);
  }
 
  template <typename T>
  void getProp(const char *key, T &res) const {
    dp_props->getVal(key, res);
  }
  template <typename T>
  void getProp(const std::string &key, T &res) const {
    getProp(key.c_str(), res);
  }
 
  bool hasProp(const char *key) const {
    if (!dp_props) {
      return false;
    }
    return dp_props->hasVal(key);
  }
  bool hasProp(const std::string &key) const { return hasProp(key.c_str()); }
 
  void clearProp(const char *key) const { dp_props->clearVal(key); }
 
  void clearProp(const std::string &key) const { clearProp(key.c_str()); }
 
  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;
 
  unsigned int d_order{0};
 
  // a map between the atom ids in mol that connect to
  // a functional group and the corresponding functional
  // group ID
  INT_INT_VECT_MAP d_aToFmap;
};
}  // namespace RDKit
 
#endif