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Re: Protonation state of cmpds [message #1767 is a reply to message #1764]

Fri, 11 November 2022 10:00

thomas
Messages: 742
Registered: June 2014

Senior Member

You could count the number of basic and acidic atoms, which uses a simple rule base algorithm. If you need more, you would need the capka.jar plugin (and a license for it) from ChemAxon, which DataWarrior can use to calculate pKa-values. With that you could create protonation states for any given pH value.

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		Protonation state of cmpds By: shwang on Fri, 11 November 2022 02:08
		Re: Protonation state of cmpds By: thomas on Fri, 11 November 2022 10:00

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