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 #507 is a reply to message #504]

Thu, 21 March 2019 22:28

chem95
Messages: 2
Registered: March 2019

Junior Member

Thank you for such a quick and helpful reply!

Within the dataset I see some identifiers about the molecule such as the "FragFp" and the "Structure". Is there a good way to convert one of these values into a SMILES string so that I can understand the molecules that correspond to these pKa measurements?

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: Sat Jun 07 14:46:42 CEST 2025

Total time taken to generate the page: 0.06967 seconds