ColorOptimization¶
Return the results for a database for each query sorted by their rank in that
search. Attaches the shape Tanimoto as SD data. Demonstrates the
usage of the OEShapeDatabaseOptions.SetColorOptimization
to optimize over color overlap as well as shape overlap.
Note
The OEShapeDatabase does not store molecular information, only
coordinate information from each conformer. If the original molecule
is required for output it is the responsibility of the programmer to
maintain the relationship of the OEShapeDatabase indices to
molecule. The reason for this design decision is to not force a
additional memory overhead for an already memory intensive
OEShapeDatabase object.