BestShapeOverlay¶
Return the results for a database for each query sorted by their rank in that search. The query file can be in .oeb, .sdf or .sq format. Attaches the shape Tanimoto as SD data. Demonstrates the simplest possible usage of the OEShapeDatabase including keeping a parallel list of compressed in-memory molecules to be used as output.
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
the molecule. The reason for this design decision is to not force an
additional memory overhead for an already memory intensive
OEShapeDatabase object.