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(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()

operator=

OEEonHit& operator=(const OEEonHit&)

Assignment operator.

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.