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:

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

Constructors

OEEonHit(const OEEon::OEEonOverlayScore& score,
         const OEChem::OEMCMolBase& mol)
OEEonHit(const OEEon::OEEonOverlapScore& score,
         const OEChem::OEMolBase& mol)
OEEonHit()
OEEonHit(const OEEon::OEEonHit&)

Constructors.

Destructor

~OEEonHit()

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

GetMol

const OEChem::OEGraphMol& GetMol() const

This method returns the hit molecule object.

GetConformerIndex

unsigned int GetConformerIndex() const

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

ToRecord

bool ToRecord(OEDataFlow::OERecord&) const

This method converts the Eon hit object into a record.

Load

bool Load(const OEDataFlow::OERecord&)

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