OEEonHit

Attention

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

class OEEonHit : public OEEon::OEEonOverlapScore

This class stores results of electrostatic overlay and the hit conformer. It can be used with OEEon::OEEonHitlistBuilder to build a hitlist of results.

The OEEonHit class defines the following public methods:

• GetMol

• GetConformerIndex

• ToRecord

• Load

The link to the parent method shows public methods that are inherited from OEEon::OEEonOverlapScore.

Constructors

OEEonHit(score: OEEonOverlayScore, mol: OEMol) -> OEEonHit
OEEonHit() -> OEEonHit
OEEonHit(arg2: OEEonHit) -> OEEonHit
OEEonHit(score: OEEonOverlapScore,
         mol: Union[OEGraphMol,OEMol,OEQMol]) -> OEEonHit

Constructors.

Destructor

~OEEonHit()

The link to the parent method shows public methods that are inherited from OEEon::OEEonOverlapScore.

GetMol

GetMol() -> OEGraphMol

This method returns the hit molecule object.

GetConformerIndex

GetConformerIndex() -> int

This method returns the integer index of the best conformer from shape and electrostatics overlay computation.

ToRecord

ToRecord(arg2: OERecord) -> bool

This method converts the Eon hit object into a record.

Load

Load(arg2: OERecord) -> bool

This method converts a record created via ToRecord method into internal variables of the OEEon::OEEonHit class.