OEMatchedPair

class OEMatchedPair

This class identifies a specific matched molecular pair.

Constructors

OEMatchedPair(rhs: OEMatchedPair) -> OEMatchedPair
OEMatchedPair(fromIndex: int = 0, toIndex: int = 0,
              fromSmiles: str = None, toSmiles: str = None) -> OEMatchedPair

Constructs an object from the passed arguments.

AddSDData

AddSDData(tag: str, fromValue: str, toValue: str) -> bool

Add SD data information to the matched pair. The tag is the field name of the SD data and the from and to arguments indicate the respective data for the molecular pair.

ClearSDData

ClearSDData() -> None

Deletes all SD data recorded for the molecular pair.

CreateCopy

CreateCopy() -> OEMatchedPair

FromIndex

FromIndex() -> int

This is the from index of the matched molecular pair.

FromSmiles

FromSmiles() -> str

This is the from SMILES string of the matched molecular pair.

GetDataTags

GetDataTags() -> Iterable[str]

This method returns an iterator of over the SD data field tags recorded for the matched molecular pair.

GetFromSDData

GetFromSDData(tag: str) -> str

This method returns SD data with the specified ‘tag’ for the from structure of the matched molecular pair.

GetToSDData

GetToSDData(tag: str) -> str

This method returns SD data with the specified ‘tag’ for the to structure of the matched molecular pair.

HasSDData

HasSDData(tag: str) -> bool

This method returns a boolean indicating whether SD data of field name ‘tag’ is present for either of the from or to structures.

NumDataTags

NumDataTags() -> int

This method returns the number of SD data tags present for the molecular pair.

ToIndex

ToIndex() -> int

This is the to index of the matched molecular pair.

ToSmiles

ToSmiles() -> str

This is the to SMILES string of the matched molecular pair.