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RDKit
Open-source cheminformatics and machine learning.
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35 #ifndef __RD_SLNPARSE_H__
36 #define __RD_SLNPARSE_H__
51 bool sanitize =
true,
int debugParse = 0);
61 const char *
what() const noexcept
override {
return _msg.c_str(); };
62 const char *
message() const noexcept {
return what(); };
const char * what() const noexcept override
~SLNParseException() noexcept
RWMol is a molecule class that is intended to be edited.
SLNParseException(const std::string &msg)
void CleanupAfterParse(RWMol *mol)
const char * message() const noexcept
RDKIT_SLNPARSE_EXPORT RWMol * SLNQueryToMol(const std::string &smi, bool mergeHs=true, int debugParse=0)
RDKIT_SLNPARSE_EXPORT void finalizeQueryMol(ROMol *mol, bool mergeHs)
#define RDKIT_SLNPARSE_EXPORT
RDKIT_SLNPARSE_EXPORT RWMol * SLNToMol(const std::string &smi, bool sanitize=true, int debugParse=0)
SLNParseException(const char *msg)