OEDockMethod¶

Constants in this namespace are used by the constructor of OEDock and OEHybrid (see OEDock.Constructor and OEHybrid.Constructor respectively) to specify the scoring function used during the exhaustive search and optimization and final scoring.

Shapegauss

Exhaustive Search: Shapegauss
Optimization and Scoring: Shapegauss

PLP

Exhaustive Search: PLP
Optimization and Scoring: PLP

Chemgauss3

Exhaustive Search: Chemgauss3
Optimization and Scoring: Chemgauss3

Chemgauss4

Exhaustive Search: Chemgauss3
Optimization and Scoring: Chemgauss4

Chemgauss

Same as OEDockMethod_Chemgauss4

Chemscore

Exhaustive Search: Chemgauss3
Optimization and Scoring: Chemscore

Hybrid1

Exhaustive Search: Chemical Gaussian Overlay (CGO)
Optimization and Scoring: Chemgauss3

Hybrid2

Exhaustive Search: Chemical Gaussian Overlay (CGO)
Optimization and Scoring: Chemgauss4

Hybrid

Same as OEDockMethod_Hybrid2

Default

Same as OEDockMethod_Chemgauss4

INVALID

Return value used to indicate an error