Calculate Net Charge with Calculator Plugins

User a9c1ff6362

25-04-2015 15:27:51


Is it possible to calculate net charge with the Knime Income calculator plugins? I want to calculate over a large data set and the existing output is a structure containing all the individual micro species. is there a way to obtain just one value without the structure?


ChemAxon d51151248d

29-04-2015 09:32:34


You should use the formalCharge() Chemical Terms function to evaluate the formal charge of a molecule. Use a Chemical Terms node for batch processing.

Best regards,