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.
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.