This example usesmolviewerto visualize the molecular structure, which is shipped as part of MathWorks Bioinformatics toolbox. The output is saves as a MATLAB.matfile for further processing. One can then use Matlab's multiple built-inGraph and Network Algorithmsfor graph structure analysis. ...
In the above test, the InChI for cis-stilbene is converted into a SMILES string which is then converted back to InChI form with complete fidelity, including alkene geometry. Note that this would not have been possible using the approach that was previously discussed in which molfiles were ...