BestTverskyShapeOverlay

Return the database for each query sorted by their rank in that search. Attaches the shape Tversky as SD data. Demonstrates a simple 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 molecule. The reason for this design decision is to not force a additional memory overhead for an already memory intensive OEShapeDatabase object.

Code

prompt> BestTverskyShapeOverlay.py <database> [<queries> ... ]