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