RDKit
Open-source cheminformatics and machine learning.
SmilesParse.h File Reference
#include <string>
#include <exception>
#include <map>

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Classes

class  RDKit::SmilesParseException

Namespaces

namespace  RDKit
 

Includes a bunch of functionality for handling Atom and Bond queries.


Functions

RWMol * RDKit::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.
RWMol * RDKit::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.
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