TautomerFunctor Class Reference

#include <tautomer.h>

Public Member Functions
virtual	~TautomerFunctor ()
virtual void	operator() (OBMol *mol)=0

Detailed Description

Functor for tautomer enumeration algorithm. Subclass this class to write your own functor.

Example to write all tautomer smiles to std::cout:

class WriteSmilesFunctor : public TautomerFunctor
{
  public:
    WriteSmilesFunctor() : foundTautomer(false)
    {
      m_conv.SetOutFormat("can");
    }

    void operator()(OBMol *mol)
    {
      foundTautomer = true;
      std::cout << m_conv.WriteString(mol);
    }

    bool foundTautomer;

  private:
    OBConversion m_conv;
};

This functor can be used in the following way:

OBMol mol;
...
WriteSmilesFunctor functor;
// write all tautomers to std::cout
EnumerateTautomers(mol, functor);
// write the original smiles if there are no tautomers found
if (!functor.foundTautomers) {
  OBConversion conv;
  conv.SetOutFormat("can");
  std::cout << conv.WriteString(&mol);
}

Constructor & Destructor Documentation

~TautomerFunctor()

virtual ~TautomerFunctor ( )

inlinevirtual

Member Function Documentation

operator()()

virtual void operator() ( OBMol *  mol )

pure virtual

This function is called every time a tautomer is discovered.

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The documentation for this class was generated from the following file:

• tautomer.h