SmartsWrite.h

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//
//  Copyright (C) 2004-2006 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.
//
#ifndef _RD_SMARTSWRITE_H
#define _RD_SMARTSWRITE_H

#include <string>

namespace RDKit {
  class QueryAtom;
  class QueryBond;
  namespace SmartsWrite {
    //! returns the SMARTS for a QueryAtom
    std::string GetAtomSmarts(const QueryAtom *qatom);
    //! returns the SMARTS for a QueryBond
    std::string GetBondSmarts(const QueryBond *qbond);
  }

  class ROMol;
  //! returns the SMARTS for a molecule
  std::string MolToSmarts(ROMol &mol,bool doIsomericSmarts=false);
};

#endif