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.