New Query to construct a molecule using a SMILES-String or
Open a previously created file on your harddisk.
see the 2D structure of the query molecule and the 3D structure as generated
(Java structure viewer courtesy of Cherwell Scientific.)
Click the Start Simulation button if you have created a new molecule
click the Display Results button if you have opened an existing file.
The results of the simulation are shown in the upper white window.
on the left hand side outlines the neural network, trained specifically
for your query molecule.
The winning neuron is the one in golden color, other neurons which contain structures are marked with a benzene ring.
The similarity between the data of the neurons and the structure code is colorcoded as shown in the upper part of this figure. The red field corresponds to the minimum of the root mean square error (rms) between neuron and structure whereas the largest rms, i. e., the smallest similarity, is found in the violet neuron.
Simply click on an occupied neuron with the mouse and the structure will appear in the lower window.
|On the right
hand side in the upper window you will see the simulated spectrum of the
query molecule in units of absorbance vs wave numbers.
The spectrum can be downloaded as jdx or text file using the hyperlinks.
| In the
upper part of the window the coded structure is displayed in the form of
a radial distribution function, while the lower part contains the corresponding
For comparison purposes, the structure code and the IR spectrum of the selected neuron (yellow) are shown together with the corresponding data of the winning neuron (blue), representing the query structure.
|Click on the ident hyperlink (ST000...) and the corresponding 2D structure will appear in the lower right window.|