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.