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(query: OEBroodQuery,
                 options: OEHitlistBuilderOptions) -> OEHitlistBuilder
OEHitlistBuilder(query: OEBroodQuery,
                 genOpts: OEBroodGeneralOptions = OEBroodGeneralOptions(),
                 options: OEBroodHitlistOptions = OEBroodHitlistOptions()) -> OEHitlistBuilder

Default and copy constructors.

AddScores

AddScores(arg2: OEBroodScoreVector) -> bool

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

Build

Build(tracer: OETracerBase = OENoTracer) -> bool

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

GetAddCount

GetAddCount() -> int

This method returns the total number of scores added.

GetBumpCount

GetBumpCount() -> int

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

GetDeleteCount

GetDeleteCount() -> int

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

GetDuplicateCount

GetDuplicateCount() -> int

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

GetFailedCount

GetFailedCount() -> int

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

GetHitCount() -> int

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

GetHits

GetHits() -> OEBroodHitVector

This method returns the generated hits.

GetInitHitCount

GetInitHitCount() -> int

This method returns the initial size of the hit list.

GetMatchCount

GetMatchCount() -> int

This method returns the total number of matches found.

GetSelectCount

GetSelectCount() -> int

This method returns the number of matches rejected with OEBroodStatusCode_SelectFail during build.

GetSecDuplicateCount

GetSecDuplicateCount() -> int

This method returns the number of secondary duplicates.

GetStrainCount

GetStrainCount() -> int

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

GetUnstableCount

GetUnstableCount() -> int

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