OEMolConversionOptions

Attention

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

class OEMolConversionOptions : public OEConversionOptionsBase

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() -> OEMolConversionOptions
OEMolConversionOptions(arg2: OEMolConversionOptions) -> OEMolConversionOptions

GetClearMolData

GetClearMolData() -> bool

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

GetConfTest

GetConfTest() -> bool

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

GetGenericDataTags

GetGenericDataTags() -> OEStringVector

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

GetMolTitleField

GetMolTitleField() -> str

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

HasGenericDataTags() -> bool

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

SetClearMolData

SetClearMolData(state: bool) -> None

Boolean for clearing the SD data of the file.

SetConfTest

SetConfTest(state: bool) -> None

Boolean for turning on conformer tests upon loading the file.

SetGenericDataTags

SetGenericDataTags(tags: OEStringVector) -> None

Sets the generic data tags extracted from the file.

SetMolTitleField

SetMolTitleField(fieldName: str) -> None

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