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Calculate Net Charge with Calculator Plugins
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Rosemarie

Joined: 17 May 2013
Posts: 1

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Link to postPosted: Sat Apr 25, 2015 4:27 pmPost subject: Calculate Net Charge with Calculator Plugins Reply with quote

Hi,

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?

Thanks

Daniel
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Joined: 22 Jan 2012
Posts: 315

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Link to postPosted: Wed Apr 29, 2015 10:32 amPost subject: Reply with quote

Hi, 

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, 

Daniel

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