Shape TK 1.11.0¶
- 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.