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