OEHitlistBuilder

Attention

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

class OEHitlistBuilder

This class defines an interface for generating a hit list from calculated Brood scores.

The OEHitlistBuilder class defines the following public methods:

• AddScores

• Build

• GetAddCount

• GetBumpCount

• GetDeleteCount

• GetDuplicateCount

• GetFailedCount

• GetHitCount

• GetHits

• GetInitHitCount

• GetMatchCount

• GetSelectCount

• GetSecDuplicateCount

• GetStrainCount

• GetUnstableCount

Constructors

OEHitlistBuilder(const OEBroodQuery& query,
                 const OEHitlistBuilderOptions& options)
OEHitlistBuilder(const OEBroodQuery& query,
                 const OEBroodGeneralOptions& genOpts = OEBroodGeneralOptions(),
                 const OEBroodHitlistOptions& options = OEBroodHitlistOptions())

Default and copy constructors.

AddScores

bool AddScores(const std::vector<OEBroodScore> &)

This method adds the specified scores for building the hit list.

Build

bool Build(OESystem::OETracerBase& tracer = OESystem::OENoTracer)

This method builds the hit list. This method should be called after all scores have been added via AddScores.

GetAddCount

unsigned GetAddCount() const

This method returns the total number of scores added.

GetBumpCount

unsigned GetBumpCount() const

This method returns the total number of matches that were rejected due to bumping with protein.

GetDeleteCount

unsigned GetDeleteCount() const

This method returns the total number of matches that were deleted.

GetDuplicateCount

unsigned GetDuplicateCount() const

This method returns the total number of matches that were marked as duplicates.

GetFailedCount

unsigned GetFailedCount() const

This method returns the total number of matches that were failed due to reasons other than being duplicated or having excessive strain, an unstable bond, or a protein clash. These are failed whether due to unsuccessful protonation, elongated bond, or the inability to calculate or attach the medicinal chemistry data.

GetHitCount

unsigned GetHitCount() const

This method returns the total number of generated hits in the hit list.

GetHits

const std::vector<OEBroodHit>& GetHits() const

This method returns the generated hits.

GetInitHitCount

unsigned GetInitHitCount() const

This method returns the initial size of the hit list.

GetMatchCount

unsigned GetMatchCount() const

This method returns the total number of matches found.

GetSelectCount

unsigned GetSelectCount() const

This method returns the number of matches rejected with OEBroodStatusCode::SelectFail during build.

GetSecDuplicateCount

unsigned GetSecDuplicateCount() const

This method returns the number of secondary duplicates.

GetStrainCount

unsigned GetStrainCount() const

This method returns the number of matches rejected due to strain.

GetUnstableCount

unsigned GetUnstableCount() const

This method returns the number of matches rejected due to unstable bonds.