OEDockMethodΒΆ

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
Optimization and Scoring
Chemgauss3

Hybrid2

Exhaustive Search
Chemical Gaussian Overlay
Optimization and Scoring
Chemgauss4

Hybrid

Same as OEDockMethod_Hybrid2

Default

Same as OEDockMethod_Chemgauss4

INVALID

Return value used to indicate an error