RDKit
Open-source cheminformatics and machine learning.
SLNParse.h
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32 // Created by Greg Landrum, September 2006
33 //
34 #include <RDGeneral/export.h>
35 #ifndef __RD_SLNPARSE_H__
36 #define __RD_SLNPARSE_H__
37 
38 #include <string>
39 #include <exception>
40 
41 namespace RDKit {
42 class RWMol;
43 class ROMol;
44 
45 namespace SLNParse {
46 RDKIT_SLNPARSE_EXPORT void finalizeQueryMol(ROMol *mol, bool mergeHs);
47 void CleanupAfterParse(RWMol *mol);
48 } // namespace SLNParse
49 
50 RDKIT_SLNPARSE_EXPORT RWMol *SLNToMol(const std::string &smi,
51  bool sanitize = true, int debugParse = 0);
52 
53 RDKIT_SLNPARSE_EXPORT RWMol *SLNQueryToMol(const std::string &smi,
54  bool mergeHs = true,
55  int debugParse = 0);
56 
57 class RDKIT_SLNPARSE_EXPORT SLNParseException : public std::exception {
58  public:
59  SLNParseException(const char *msg) : _msg(msg){};
60  SLNParseException(const std::string &msg) : _msg(msg){};
61  const char *message() const { return _msg.c_str(); };
62  ~SLNParseException() throw(){};
63 
64  private:
65  std::string _msg;
66 };
67 
68 } // namespace RDKit
69 #endif
RDKit::SLNParseException::SLNParseException
SLNParseException(const std::string &msg)
Definition: SLNParse.h:60
RDKit::SLNParseException::message
const char * message() const
Definition: SLNParse.h:61
RDKit::SLNParse::CleanupAfterParse
void CleanupAfterParse(RWMol *mol)
RDKit::SLNParseException::~SLNParseException
~SLNParseException()
Definition: SLNParse.h:62
RDKit
Std stuff.
Definition: Atom.h:30
RDKit::SLNQueryToMol
RDKIT_SLNPARSE_EXPORT RWMol * SLNQueryToMol(const std::string &smi, bool mergeHs=true, int debugParse=0)
RDKit::SLNParse::finalizeQueryMol
RDKIT_SLNPARSE_EXPORT void finalizeQueryMol(ROMol *mol, bool mergeHs)
RDKIT_SLNPARSE_EXPORT
#define RDKIT_SLNPARSE_EXPORT
Definition: export.h:593
RDKit::SLNToMol
RDKIT_SLNPARSE_EXPORT RWMol * SLNToMol(const std::string &smi, bool sanitize=true, int debugParse=0)
RDKit::SLNParseException
Definition: SLNParse.h:57
RDKit::SLNParseException::SLNParseException
SLNParseException(const char *msg)
Definition: SLNParse.h:59
export.h