SmilesParseOps.h

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//
//  Copyright (C) 2001-2008 Greg Landrum and Rational Discovery LLC
//
//   @@ All Rights Reserved  @@
//
#ifndef _RD_SMILESPARSEOPS_H
#define _RD_SMILESPARSEOPS_H
#include <GraphMol/Bond.h>

namespace RDKit{
  class RWMol;
  class Atom;
}
namespace SmilesParseOps {
  void ReportParseError(const char *message,bool throwIt=true);
  void CleanupAfterParseError(RDKit::RWMol *mol);
  void AddFragToMol(RDKit::RWMol *mol,RDKit::RWMol *frag,
                    RDKit::Bond::BondType bondOrder=RDKit::Bond::UNSPECIFIED,
                    RDKit::Bond::BondDir bondDir=RDKit::Bond::NONE,
                    bool closeRings=false,bool doingQuery=false);
  RDKit::Bond::BondType GetUnspecifiedBondType(const RDKit::RWMol *mol,
                                               const RDKit::Atom *atom1,
                                               const RDKit::Atom *atom2);
  void CloseMolRings(RDKit::RWMol *mol,bool toleratePartials);
  void AdjustAtomChiralityFlags(RDKit::RWMol *mol);
};

#endif

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