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

Input of a Query Structure

The first step in simulating an IR spectrum is the input of a query structure. TeleSpec provides an integrated Java-based structure editor that converts a graphical input into a so-called SMILES string.

SMILES is a standardized ASCII description of the connectivity of a molecule. The SMILES string is then converted into 3D coordinates of the atoms with the integrated structure generator CORINA.