OESmilesFileConverter

Attention

This is a preliminary API and may be improved based on user feedback. It is currently available in C++ and Python.

class OESmilesFileConverter

The OESmilesFileConverter class extracts data from SMI, ISM, CAN, CXSMILES, and USM files into OERecord. With the addition of an OEMolConversionOptions, a SMILES OEField and a molecule title OEField can be added to the OERecord.

Constructors

OESmilesFileConverter()
OESmilesFileConverter(const OESmilesFileConverter &)

Open

bool Open(const std::string &path,
          const std::string &displayName=std::string()) override
bool Open(const std::string &path, const OEMolConversionOptions &options,
          const std::string &displayName=std::string())

Returns a boolean based on whether the file can be opened. OEMolConversionOptions is set at open.

operator=

OESmilesFileConverter &operator=(const OESmilesFileConverter &)

Close

void Close()

Closes the stream.

GetNextRecord

unsigned int GetNextRecord(OEDataFlow::OEMolRecord &record) override

Steps through each row of the file adding to the OEMolRecord passed into the function. The function returns constants based on each pass. Return codes: SaiphReturnCode::Success, SaiphReturnCode::Fail, SaiphReturnCode::EndOfFile

GetProgress

float GetProgress()

Returns the percentage of the file that has been traversed.