RDKit
Open-source cheminformatics and machine learning.
Loading...
Searching...
No Matches
SmilesParse.h File Reference
#include <RDGeneral/export.h>
#include <GraphMol/RWMol.h>
#include <GraphMol/SanitException.h>
#include <string>
#include <exception>
#include <map>

Go to the source code of this file.

Classes

struct  RDKit::SmilesParserParams
 
struct  RDKit::SmartsParserParams
 
class  RDKit::SmilesParseException
 

Namespaces

namespace  RDKit
 Std stuff.
 

Functions

RDKIT_SMILESPARSE_EXPORT RWMolRDKit::SmilesToMol (const std::string &smi, const SmilesParserParams &params)
 
RDKIT_SMILESPARSE_EXPORT AtomRDKit::SmilesToAtom (const std::string &smi)
 
RDKIT_SMILESPARSE_EXPORT BondRDKit::SmilesToBond (const std::string &smi)
 
RWMolRDKit::SmilesToMol (const std::string &smi, int debugParse=0, bool sanitize=true, std::map< std::string, std::string > *replacements=nullptr)
 Construct a molecule from a SMILES string.
 
RDKIT_SMILESPARSE_EXPORT RWMolRDKit::SmartsToMol (const std::string &sma, const SmartsParserParams &ps)
 
RWMolRDKit::SmartsToMol (const std::string &sma, int debugParse=0, bool mergeHs=false, std::map< std::string, std::string > *replacements=nullptr)
 Construct a molecule from a SMARTS string.
 
RDKIT_SMILESPARSE_EXPORT AtomRDKit::SmartsToAtom (const std::string &sma)
 
RDKIT_SMILESPARSE_EXPORT BondRDKit::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)