A new API has been added to perform Hermite expansion and store the
approximate shape of drug-size molecules and proteins.
The class OEHermite and associated options class
OEHermiteOptions allows the user to perform
Hermite expansion of a molecule and output the results to a grid.
The class OEHermiteShapeFunc can be used to obtain a
best shape overlap of two molecules by approximating each molecule with
its Hermite representation.