FragCatParams.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_CAT_PARAMS_H_
#define _RD_FRAG_CAT_PARAMS_H_
 
#include <Catalogs/CatalogParams.h>
#include <string>
#include <vector>
#include <boost/shared_ptr.hpp>
 
namespace RDKit {
class ROMol;
typedef std::vector<boost::shared_ptr<ROMol>> MOL_SPTR_VECT;
 
//! container for user parameters used to create a fragment catalog
class RDKIT_FRAGCATALOG_EXPORT FragCatParams : public RDCatalog::CatalogParams {
  // FIX: this container is still missing all the CASE-type functional groups
  // stuff
 public:
  FragCatParams() {
    d_typeStr = "Fragment Catalog Parameters";
    d_lowerFragLen = 0;
    d_upperFragLen = 0;
    d_tolerance = 1e-8;
    d_funcGroups.clear();
  }
  //! construct from a function-group file
  /*!
    \param lLen       the lower limit on fragment size
    \param uLen       the upper limit on fragment size
    \param fgroupFile the name of the function-group file
    \param tol        (optional) the eigenvalue tolerance to be used
                      when comparing fragments
  */
  FragCatParams(unsigned int lLen, unsigned int uLen,
                const std::string &fgroupFile, double tol = 1e-08);
  //! copy constructor
  FragCatParams(const FragCatParams &other);
  //! construct from a pickle string (serialized representation)
  FragCatParams(const std::string &pickle);
 
  ~FragCatParams() override;
 
  //! returns our lower fragment length
  unsigned int getLowerFragLength() const { return d_lowerFragLen; }
  //! sets our lower fragment length
  void setLowerFragLength(unsigned int lFrLen) { d_lowerFragLen = lFrLen; }
 
  //! returns our upper fragment length
  unsigned int getUpperFragLength() const { return d_upperFragLen; }
  //! sets our upper fragment length
  void setUpperFragLength(unsigned int uFrLen) { d_upperFragLen = uFrLen; }
 
  //! returns our fragment-comparison tolerance
  double getTolerance() const { return d_tolerance; }
  //! sets our fragment-comparison tolerance
  void setTolerance(double val) { d_tolerance = val; }
 
  //! returns our number of functional groups
  unsigned int getNumFuncGroups() const {
    return static_cast<unsigned int>(d_funcGroups.size());
  }
 
  //! returns our std::vector of functional groups
  const MOL_SPTR_VECT &getFuncGroups() const;
 
  //! returns a pointer to a specific functional group
  const ROMol *getFuncGroup(unsigned int fid) const;
 
  void toStream(std::ostream &) const override;
  std::string Serialize() const override;
  void initFromStream(std::istream &ss) override;
  void initFromString(const std::string &text) override;
 
 private:
  unsigned int d_lowerFragLen;
  unsigned int d_upperFragLen;
 
  double d_tolerance;  //!< tolerance value used when comparing subgraph
  // discriminators
 
  MOL_SPTR_VECT d_funcGroups;
};
}  // namespace RDKit
 
#endif