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(const std::string &smi, bool sanitize = true,
49  int debugParse = 0);
50 
51 RWMol *SLNQueryToMol(const std::string &smi, bool mergeHs = true,
52  int debugParse = 0);
53 
54 class SLNParseException : public std::exception {
55  public:
56  SLNParseException(const char *msg) : _msg(msg){};
57  SLNParseException(const std::string &msg) : _msg(msg){};
58  const char *message() const { return _msg.c_str(); };
59  ~SLNParseException() throw(){};
60 
61  private:
62  std::string _msg;
63 };
64 }
65 #endif
const char * message() const
Definition: SLNParse.h:58
SLNParseException(const std::string &msg)
Definition: SLNParse.h:57
void finalizeQueryMol(ROMol *mol, bool mergeHs)
RWMol * SLNToMol(const std::string &smi, bool sanitize=true, int debugParse=0)
RWMol * SLNQueryToMol(const std::string &smi, bool mergeHs=true, int debugParse=0)
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:29
SLNParseException(const char *msg)
Definition: SLNParse.h:56