Plotting

The package provides both static and interactive views of the posterior surface.

Static 2D plot

The 2D plot is the clearest compact summary of:

• the posterior surface across the embedded space

• contour structure

• projected test compounds

Static 3D plot

The 3D plot makes the surface geometry easier to inspect, especially for users who want to understand where high-posterior regions sit relative to the projected compounds.

Interactive 2D plot

The Bokeh plot adds:

• legend-toggle layers

• interactive hover over test compounds

• contour-level hover

• optional RDKit hover depictions when SMILES are passed

Why the plots matter

The plots are not just decoration. They are part of the package’s main scientific value because they make the posterior surface interpretable as a spatial model rather than only as a scalar metric output.