OEMolFileConverter

Attention

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

class OEMolFileConverter

The OEMolFileConverter class extracts data from any files that pass the OEIsReadable check into OERecords. Custom data extraction based on OEField inclusion (SD and generic data) and the addition of conformer tests can be set up through the OEMolConversionOptions.

Constructors

OEMolFileConverter()
OEMolFileConverter(const OEMolFileConverter &)

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=

OEMolFileConverter &operator=(const OEMolFileConverter &)

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.

GetSchemaRecord

OEDataFlow::OEMolRecord GetSchemaRecord() const

Returns an OEMolRecord schema of the OERecord produced in each OEMolFileConverter::GetNextRecord iteration. If a schema record was not given to the OEMolConversionOptions, one is produced after running OEMolFileConverter::Open with a valid file.