OESearchResolutionΒΆ

Constants in this namespace are used by the constructor of OEDock (see OEDock::Constructor) to specify the search resolution used during the exhaustive search and optimization as well as the number of poses passed from the exhaustive search to the optimization step. It is also used by the OEScore::SystematicSolidBodyOptimize method to specify the resolution of the optimization (the exhaustive search values are ignored in this case).

Rotational stepsize is the furthest distance any atom will move in a single rotational step.

All distances are measured in angstroms.

High

Exhaustive Search Resolution

Translational 1.0

Rotational 1.0

Optimization Resolution

Translational 0.5

Rotational 0.5

Number exhaustive search poses optimized during docking

1000

Standard

Exhaustive Search Resolution

Translational 1.0

Rotational 1.5

Optimization Resolution

Translational 0.5

Rotational 0.75

Number exhaustive search poses optimized during docking

100

Low

Exhaustive Search Resolution

Translational 1.5

Rotational 2.0

Optimization Resolution

Translational 0.75

Rotational 1.0

Number exhaustive search poses optimized during docking

100

Default

Same as OESearchResolution::Standard

INVALID

Used as a return type to indicate an error