Shape TK 1.11.0

New features

• 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.

Documentation changes

• An overview of using Hermite expansion for molecular shape can be found here Shape from Hermite Representation.

• A new example section, Shape from Hermite expansion, has been added to illustrate the capabilities of the new API for Hermite expansion.