10 #ifndef _RD_SMILESPARSE_H_ 11 #define _RD_SMILESPARSE_H_ 43 RWMol *
SmilesToMol(std::string smi,
int debugParse=0,
bool sanitize=1,
44 std::map<std::string,std::string> *replacements=0);
55 RWMol *
SmartsToMol(std::string sma,
int debugParse=0,
bool mergeHs=
false,
56 std::map<std::string,std::string> *replacements=0);
62 const char *
message ()
const {
return _msg.c_str(); };
RWMol * SmilesToMol(std::string smi, int debugParse=0, bool sanitize=1, std::map< std::string, std::string > *replacements=0)
Construct a molecule from a SMILES string.
const char * message() const
Includes a bunch of functionality for handling Atom and Bond queries.
SmilesParseException(const char *msg)
RWMol * SmartsToMol(std::string sma, int debugParse=0, bool mergeHs=false, std::map< std::string, std::string > *replacements=0)
Construct a molecule from a SMARTS string.
SmilesParseException(const std::string msg)