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.