OEFastROCS ClassesΒΆ
- OEDBTracer
- OEDBTracerBase
- OEFastROCSHistogram
- OEShapeDatabase
- Constructors
- AddMol
- GetColorForceFieldType
- GetColorGridSpacing
- GetDatabaseType
- GetMaxNumDevices
- GetMaxOptIterations
- GetNumDevices
- GetNumOpenThreads
- GetScores
- GetShapeGridSpacing
- GetSortedScores
- NumConfs
- Open
- PrintMemoryUsage
- SetColorGridSpacing
- SetMaxOptIterations
- SetNumDevices
- SetNumOpenThreads
- SetShapeGridSpacing
- OEShapeDatabaseOptions
- Constructors
- operator=
- ClearCutoff
- ClearTracer
- ClearUserStarts
- GetColorOptimization
- GetCutoff
- GetCutoffGT
- GetCutoffLT
- GetInitialOrientation
- GetFastROCSMode
- GetLimit
- GetMaxConfs
- GetMaxOverlays
- GetMaxRandomTranslation
- GetNumInertialStarts
- GetNumStarts
- GetNumColorAtomStarts
- GetNumHeavyAtomStarts
- GetNumRandomStarts
- GetNumUserStarts
- GetRandomSeed
- GetScoreType
- GetSimFunc
- GetTracer
- GetTverskyAlpha
- GetTverskyBeta
- GetUserStarts
- HasCutoff
- HasCutoffGT
- HasCutoffLT
- SetColorOptimization
- SetCutoff
- SetCutoffGT
- SetCutoffLT
- SetFastROCSMode
- SetInitialOrientation
- SetNumRandomStarts
- SetLimit
- SetMaxConfs
- SetMaxOverlays
- SetMaxRandomTranslation
- SetNumInertialStarts
- SetRandomSeed
- SetScoreType
- SetSimFunc
- SetTracer
- SetTverskyCoeffs
- SetUserStarts
- OEShapeDatabaseScore