SubgraphUtils.h

Go to the documentation of this file.

//
//  Copyright (C) 2003-2007 Rational Discovery LLC
//
//   @@ All Rights Reserved  @@
//
#ifndef _RD_SUBGRAPHUTILS_H_
#define _RD_SUBGRAPHUTILS_H_

#include "Subgraphs.h"
#include <boost/tuple/tuple.hpp>

namespace RDKit{
  class ROMol;
  namespace Subgraphs {
    typedef boost::tuples::tuple<double,double,double> PathDiscrimTuple;
    PathDiscrimTuple CalcPathDiscriminators(const ROMol &mol,const PATH_TYPE &path,
                                           bool useBO=true);
    PATH_LIST uniquifyPaths (const ROMol &mol, const PATH_LIST &allPathsb,
                             bool useBO=true,double tol=1e-8);

    // Return the list of bond that connect a list of atoms
    // ASSUMPTION: the atoms specified in the list are connected
    PATH_TYPE bondListFromAtomList(const ROMol &mol, const PATH_TYPE &atomIds);

    // create a new molecule object from a part of molecule "mol". The part of
    // of the molecule is specified as a list of bonds in "path".
    // the optional argument "useQuery" will set all the bond and atoms in the 
    // the new molecule to "QueryAtoms" and "QueryBonds" instead of regular Atoms and Bonds
    //  atomIdxMap provides a mapping between the atomsIds in mol to the atomIds in
    // the newly created sub-molecule (the molecule that is returned)
    ROMol *PathToSubmol(const ROMol &mol, const PATH_TYPE &path, 
                        bool useQuery,
                        std::map<int,int> &atomIdxMap);
    ROMol *PathToSubmol(const ROMol &mol, const PATH_TYPE &path, 
                        bool useQuery=false);
  } // end of namespace Subgraphs
}


#endif

---