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 interface for generating a hit list from calculated Brood scores.

The OEHitlistBuilder class defines the following public methods:

Constructors

OEHitlistBuilder(const OEBroodQuery &query)
OEHitlistBuilder(const OEBroodQuery &query,
                 const OEBroodGeneralOptions&)
OEHitlistBuilder(const OEBroodQuery &query,
                 const OEBroodGeneralOptions&, const OEBroodHitlistOptions&)

Constructors.

AddScores

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

Adds the specified scores for building the hit list.

Build

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

Builds the hit list. Method should be called after all the scores have been added via AddScores.

GetAddCount

unsigned GetAddCount() const

Returns the total number of scores added.

GetBumpCount

unsigned GetBumpCount() const

Returns the total number of matches that were rejected due to bumping with protein.

GetDeleteCount

unsigned GetDeleteCount() const

Returns the total number of matches that were deleted.

GetDuplicateCount

unsigned GetDuplicateCount() const

Returns the total number of matches that were marked as duplicate.

GetFailedCount

unsigned GetFailedCount() const

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

Returns the total number of generated hits in the hit list.

GetHits

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

Returns the generated hits.

GetInitHitCount

unsigned GetInitHitCount() const

Returns the initial size of the hit list.

GetMatchCount

unsigned GetMatchCount() const

Returns the total number of matches found.

GetTrimmedCount

unsigned GetTrimmedCount() const

Returns the total number of trimmed hits as a result of TrimHitlist process.

GetRemovedHits

std::vector<OEBroodHit> GetRemovedHits() const
bool GetRemovedHits(std::vector<OEBroodHit>&) const

Returns the removed hits due to any reason.

GetSecDuplicateCount

unsigned GetSecDuplicateCount() const

Returns the number of secondary duplicates.

GetStrainCount

unsigned GetStrainCount() const

Returns the number of matches rejected due to strain.

GetUnstableCount

unsigned GetUnstableCount() const

Returns the number of matches rejected due to unstable bonds.

TrimHitlist

unsigned TrimHitlist(const unsigned maxTrimSize);

This method can be used before Build to trim the hit list to a maxTrimSize for a faster build process. The method does a sort before and deduplication after trimming (The final hit list may have less hits than maxTrimSize). The method returns the number of trimmed hits.