RDKit
Open-source cheminformatics and machine learning.
SLNParse.h
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32 // Created by Greg Landrum, September 2006
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34 #ifndef __RD_SLNPARSE_H__
35 #define __RD_SLNPARSE_H__
36 
37 #include <string>
38 #include <exception>
39 
40 namespace RDKit{
41  class RWMol;
42  class ROMol;
43 
44  namespace SLNParse {
45  void finalizeQueryMol(ROMol *mol,bool mergeHs);
46  }
47 
48  RWMol *SLNToMol(std::string smi,bool sanitize=true,int debugParse=0);
49 
50  RWMol *SLNQueryToMol(std::string smi,bool mergeHs=true,int debugParse=0);
51 
52  class SLNParseException : public std::exception {
53  public:
54  SLNParseException(const char *msg) : _msg(msg) {};
55  SLNParseException(const std::string msg) : _msg(msg) {};
56  const char *message () const { return _msg.c_str(); };
57  ~SLNParseException () throw () {};
58  private:
59  std::string _msg;
60  };
61 
62 }
63 #endif
SLNParseException(const std::string msg)
Definition: SLNParse.h:55
const char * message() const
Definition: SLNParse.h:56
void finalizeQueryMol(ROMol *mol, bool mergeHs)
RWMol * SLNQueryToMol(std::string smi, bool mergeHs=true, int debugParse=0)
RWMol * SLNToMol(std::string smi, bool sanitize=true, int debugParse=0)
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:28
SLNParseException(const char *msg)
Definition: SLNParse.h:54