OEMolConversionOptions

Attention

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

class OECSVConversionOptions

This class represents OEMolConversionOptions, which gives many factors to customize ETL for the OEMolFileConverter. SD data can be cleared, conformer tests can be turned on, custom generic data can be extracted, and custom Mol Title fields are options provided by OEMolConversionOptions.

Constructors

OEMolConversionOptions()=default
OEMolConversionOptions(OEMolConversionOptions &&)=default
OEMolConversionOptions(const OEMolConversionOptions &)=default

operator=

OEMolConversionOptions &operator=(OEMolConversionOptions &&)=default
OEMolConversionOptions &operator=(const OEMolConversionOptions &)=default

Default constructor that initializes OEMolConversionOptions, where clearing SD data is set to false and setting conformer tests is set to false.

GetClearMolData

bool GetClearMolData() const

Returns a boolean depending on whether the SD data of the OERecord will be cleared.

GetConfTest

bool GetConfTest() const

Returns a boolean depending on whether the conformer tests are set during extraction.

GetGenericDataTags

std::vector<std::string> GetGenericDataTags() const

Returns a vector of a string of the generic data tags specified to be extracted from the file.

GetMolTitleField

std::string GetMolTitleField() const

Returns a string of the OEField name for the Mol Title OEField that will be added. Only adds an OEField if not left blank.

HasGenericDataTags

bool HasGenericDataTags() const

Returns a boolean depending on whether any generic data tags are set.

SetClearMolData

void SetClearMolData(bool state)

Boolean for clearing the SD data of the file.

SetConfTest

void SetConfTest(bool state)

Boolean for turning on conformer tests upon loading the file.

SetGenericDataTags

void SetGenericDataTags(const std::vector<std::string> &tags)

Sets the generic data tags extracted from the file.

SetMolTitleField

void SetMolTitleField(const std::string fieldName)

Sets the name of the Mol Title OEField. This OEField is only added if the fieldName is not blank.