RDKit
Open-source cheminformatics and machine learning.
SmilesParse.h File Reference
#include <RDGeneral/export.h>
#include <GraphMol/RWMol.h>
#include <GraphMol/SanitException.h>
#include <string>
#include <exception>
#include <map>

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Classes

struct  RDKit::SmilesParserParams
 
class  RDKit::SmilesParseException
 

Namespaces

 RDKit
 Std stuff.
 

Functions

RDKIT_SMILESPARSE_EXPORT RWMol * RDKit::SmilesToMol (const std::string &smi, const SmilesParserParams &params)
 
RDKIT_SMILESPARSE_EXPORT Atom * RDKit::SmilesToAtom (const std::string &smi)
 
RDKIT_SMILESPARSE_EXPORT Bond * RDKit::SmilesToBond (const std::string &smi)
 
RWMol * RDKit::SmilesToMol (const std::string &smi, int debugParse=0, bool sanitize=true, std::map< std::string, std::string > *replacements=0)
 Construct a molecule from a SMILES string. More...
 
RDKIT_SMILESPARSE_EXPORT RWMol * RDKit::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. More...
 
RDKIT_SMILESPARSE_EXPORT Atom * RDKit::SmartsToAtom (const std::string &sma)
 
RDKIT_SMILESPARSE_EXPORT Bond * RDKit::SmartsToBond (const std::string &sma)
 
std::unique_ptr< RDKit::RWMolRDKit::operator"" _smiles (const char *text, size_t len)
 
std::unique_ptr< RDKit::RWMolRDKit::operator"" _smarts (const char *text, size_t len)