This namespace is used to control whether a
OEShapeDatabase object should store the data
necessary to calculate the following components of the output
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.
Instructs OEShapeDatabase to cache the
necessary color information so that a subsequent search with
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
method, then pass that options object into either
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.
Color-only functionality is currently not supported.
Must be specified as part of the OEShapeDatabase constructor to run a Sitehopper calculation.
Sitehopper functionality requires a Sitehopper license in addition to a FastROCS license.