OEMCSMolSimScore

class OEMCSMolSimScore

This class represents OEMCSMolSimScore that holds a similarity value, an index and a fragment core that identifies the molecule in the OEMCSFragDatabase index from which the score is calculated.

Constructors

OEMCSMolSimScore() -> OEMCSMolSimScore
OEMCSMolSimScore(i: int, s: float, sc: str) -> OEMCSMolSimScore
OEMCSMolSimScore(ref: OEMCSMolSimScore) -> OEMCSMolSimScore

Initializes an OEMCSMolSimScore from an index i and a score s and a core coresmi, or from another OEMCSMolSimScore instance, or with default (null) values.

GetIdx

GetIdx() -> int

Returns the index of the indexed molecule corresponding to the similarity score.

GetMCSCore

GetMCSCore() -> str

Returns the SMILES core relating the query and the indexed molecule corresponding to the similarity score.

GetScore

GetScore() -> float

Returns the score that relates the query and the indexed molecule.

Set

Set(i: int, s: float, core: str) -> None

Initializes an OEMCSMolSimScore from an index i and a score s and a core coresmi.