openmolecules.org Forum: Cheminformatics » Where do pKa values in pKaInWater.dwar come from ?

Home » DataWarrior » Cheminformatics » Where do pKa values in pKaInWater.dwar come from ? (pKa Values)

Show: Today's Messages :: Polls :: Message Navigator

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: 747
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

Report message to a moderator

[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

Previous Topic:	Reading in JSON files....
Next Topic:	issue with permeability

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Wed Jul 22 14:53:06 CEST 2026

Total time taken to generate the page: 0.00626 seconds