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Re: Where do pKa values in pKaInWater.dwar come from ? [message #275 is a reply to message #269]

Sun, 28 May 2017 00:30

thomas
Messages: 741
Registered: June 2014

Senior Member

this is an old dataset that was originally compiled from the literature and hand-curated such that the structures represent the correct protonation state. Unluckily the original paper reference got lost or was never collected.

Thomas

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[Message index]

		Where do pKa values in pKaInWater.dwar come from ? By: DrFunkenstein on Wed, 17 May 2017 17:42
		Re: Where do pKa values in pKaInWater.dwar come from ? By: thomas on Sun, 28 May 2017 00:30
		Re: Where do pKa values in pKaInWater.dwar come from ? By: chem95 on Tue, 19 March 2019 18:49
		Re: Where do pKa values in pKaInWater.dwar come from ? By: thomas on Wed, 20 March 2019 23:14
		Re: Where do pKa values in pKaInWater.dwar come from ? By: chem95 on Thu, 21 March 2019 22:28
		Re: Where do pKa values in pKaInWater.dwar come from ? By: thomas on Sun, 24 March 2019 22:42

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