OEShapeDatabaseType

This namespace is used to control whether a OEShapeDatabase object should store the data necessary to calculate the following components of the output score: OEShapeDatabaseScore::GetShapeTanimoto and OEShapeDatabaseScore::GetColorTanimoto. Each component has an associated memory and calculation overhead that can be avoided is desired. For example, passing OEShapeDatabaseType::Shape to the OEShapeDatabase constructor will cut memory consumption roughly in half and skip calculating static color scores.

See also

• OEShapeDatabaseOptions::Constructors

• OEShapeDatabaseOptions::SetScoreType

Color

Instructs OEShapeDatabase to cache the necessary color information so that a subsequent search with OEShapeDatabase::GetScores or OEShapeDatabase::GetSortedScores will yield color scores. It is possible to pass this value into the OEShapeDatabase constructor and then turn it off for searches so the same database can be used for shape-only and shape+color searches. To turn off the color term for only a specific search, pass OEShapeDatabaseType::Shape into the OEShapeDatabaseOptions::SetScoreType method, then pass that options object into either OEShapeDatabase::GetScores or OEShapeDatabase::GetSortedScores.

Combo

The combination of OEShapeDatabaseType::Shape and OEShapeDatabaseType::Color as a convenience using the name most often used. This is a synonym of OEShapeDatabaseType::Default.

Default

The default setting for OEShapeDatabase is to calculate both “Color” and “Shape” scores. The combination of both scores shows very good results for virtual screening performance.

Shape

Must be specified as part of the OEShapeDatabase constructor or as a term in the OEShapeDatabaseOptions class.

Warning

Color-only functionality is currently not supported.

Sitehopper

Must be specified as part of the OEShapeDatabase constructor to run a Sitehopper calculation.

Warning

Sitehopper functionality requires a Sitehopper license in addition to a FastROCS license.