TautomerFunctor Class Reference

#include <tautomer.h>

List of all members.

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

virtual ~TautomerFunctor

(

)

[inline, virtual]

---

Member Function Documentation

virtual void operator()

(

OBMol *

mol

)

[pure virtual]

This function is called every time a tautomer is discovered.

---

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

• tautomer.h