Structure Input 3D-Structure Generation Calculation of Properties Structure Coding Network Training IR Spectrum Simulation

Calculation of Physicochemical Properties

In addition to the three-dimensional arrangement of the atoms in a molecule physicochemical properties are needed to describe molecules in more detail. This is achieved by integrating a series of empirical methods for the calculation of electronic and energy effects, such as charge distribution or polarizability effects.

This program package is called PETRA (Parameter Estimation for the Treatment of Reactivity Applications).