10 #ifndef _RD_SMILESPARSE_H_ 11 #define _RD_SMILESPARSE_H_ 47 RWMol *
SmilesToMol(
const std::string &smi,
int debugParse = 0,
49 std::map<std::string, std::string> *replacements = 0);
62 RWMol *
SmartsToMol(
const std::string &sma,
int debugParse = 0,
64 std::map<std::string, std::string> *replacements = 0);
70 const char *
message()
const {
return _msg.c_str(); };
RWMol * SmartsToMol(const std::string &sma, int debugParse=0, bool mergeHs=false, std::map< std::string, std::string > *replacements=0)
Construct a molecule from a SMARTS string.
Includes a bunch of functionality for handling Atom and Bond queries.
SmilesParseException(const char *msg)
RWMol * SmilesToMol(const 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
SmilesParseException(const std::string msg)