SmilesParse.h

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00001 //
00002 //  Copyright (C) 2001-2006 Greg Landrum and Rational Discovery LLC
00003 //
00004 //   @@ All Rights Reserved  @@
00005 //
00006 #ifndef _RD_SMILESPARSE_H_
00007 #define _RD_SMILESPARSE_H_
00008 
00009 #include <string>
00010 #include <exception>
00011 
00012 namespace RDKit{
00013   class RWMol;
00014 
00015   RWMol *SmilesToMol(std::string smi,int debugParse=0,bool sanitize=1);
00016   RWMol *SmartsToMol(std::string sma,int debugParse=0,bool mergeHs=false);
00017 
00018   class SmilesParseException : public std::exception {
00019   public:
00020     SmilesParseException(const char *msg) : _msg(msg) {};
00021     SmilesParseException(const std::string msg) : _msg(msg) {};
00022     const char *message () const { return _msg.c_str(); };
00023     ~SmilesParseException () throw () {};
00024   private:
00025     std::string _msg;
00026   };
00027 
00028 }
00029 
00030 #endif