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