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