RDCode: SmilesParse.h Source File

# 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