OEBroodScore

Attention

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

class OEBroodScore

This class defines objects that contains results corresponding to a bioisosteric fragment overlap.

The OEBroodScore class defines the following public methods:

Constructors

OEBroodScore()
OEBroodScore(const OEBroodScore &)

Default and copy constructors. The scoring type is determined by the SetScoreType option and defaults to OEBroodScoreType::ROCS.

operator=

OEBroodScore& operator=(const OEBroodScore&)

Assignment operator.

Add

bool Add(const OEBroodScore& score)

This method merges another OEBroodScore into this score by appending query provenance and combining similarity components (attachment, shape, and color). The method returns true only when both score objects have successful status.

GetAttachCount

unsigned GetAttachCount() const

This method returns the number of attachment points in the fragment overlay.

GetAttachScore

double GetAttachScore() const

This method returns the attachment score corresponding to fragment overlay.

GetColorScore

double GetColorScore() const

This method returns the color score corresponding to fragment overlay.

GetComboScore

double GetComboScore() const

This method returns the combo (shape+color) score corresponding to fragment overlay.

GetEnergy

double GetEnergy() const

This method returns the energy associated with the fragment. Energy refers to the entity that is used for ranking fragments in building the hit list using OEScoreHitlist.

GetFrag

const OEChem::OEMol& GetFrag() const

This method returns a const reference to the generated molecule with fragment replacement.

GetFragMol

bool GetFragMol(OEChem::OEMolBase& mol) const

This method copies the generated molecule with fragment replacement into the provided molecule parameter. It returns true if successful and false otherwise.

GetQueryIDs

const std::vector<std::string>& GetQueryIDs() const

This method returns the query identifiers of the originating OEBroodQuery objects. Each identifier is the one assigned with SetQueryID, or the originating query’s isomeric SMILES when no identifier was assigned. In single-query workflows this is typically one entry; in combined (combo-built) workflows it can contain multiple entries, one per contributing query.

Note

A score can be associated with multiple query identifiers when multiple queries are used to build it. Assign a unique identifier to each distinct query with SetQueryID when distinct queries could otherwise share the same default (SMILES) identifier; this is what disambiguates scores from different queries during hit list deduplication and combo building. See the combo_builder example for more details.

GetScoreType

unsigned GetScoreType() const

This method returns the scoring mode associated with this result. The value is one of the constants from the OEBroodScoreType namespace:

The scoring type is set via SetScoreType before running the overlay. The default is OEBroodScoreType::ROCS.

GetShapeScore

double GetShapeScore() const

This method returns the shape score corresponding to fragment overlay.

GetStatus

unsigned GetStatus() const

This method returns the status of fragment overlay. The method returns OEBroodStatusCode::Success if the overlay was successful, otherwise it returns an error code from the OEBroodStatusCode namespace.

Load

bool Load(const OEDataFlow::OERecord&)

This method loads contents of OEBroodScore from OERecord. It returns true if successful and false otherwise.

ToRecord

bool ToRecord(OEDataFlow::OERecord&) const

This method saves the contents of OEBroodScore into an OERecord. It returns true if successful and false otherwise.