AsIsΒΆ

The final method to be discussed is OEFastROCSOrientation.AsIs. In this method, only one optimization is carried out at the query and the database molecule’s original coordinates. No inertial starts are optimized.

When using this method, the database intended to be searched must be reloaded using OEShapeDatabase.Open. This ensures that the database molecules are not centered or set to an inertial frame of reference as is usually done. When reloading the database, the OEFastROCSOrientation.AsIs constant must be passed to the Open routine: